TL;DR: 8H-Pyrrolo[3',4':3,4]pyrrolo[2,1-a]isoquinoline-8-carboxamide, N-(5-chloro-2-methoxyphenyl)-10-(4-fluorophenyl)-8a,9,10,11,11a,11b-hexahydro-9,11-dioxo- (CAS 1219380-73-0) is a chemical compound with molecular formula C28H21ClFN3O4 and molecular weight 517.1205 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
N-(5-chloro-2-methoxyphenyl)-14-(4-fluorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
Also Known As: 8H-Pyrrolo[3',4':3,4]pyrrolo[2,1-a]isoquinoline-8-carboxamide, N-(5-chloro-2-methoxyphenyl)-10-(4-fluorophenyl)-8a,9,10,11,11a,11b-hexahydro-9,11-dioxo-, 8H-Pyrrolo[3a(2),4a(2):3,4]pyrrolo[2,1-a]isoquinoline-8-carboxamide, N-(5-chloro-2-methoxyphenyl)-10-(4-fluorophenyl)-8a,9,10,11,11a,11b-hexahydro-9,11-dioxo-, N-(5-chloro-2-methoxyphenyl)-10-(4-fluorophenyl)-9,11-dioxo-8a,9,10,11,11a,11b-hexahydro-8H-pyrrolo[3',4':3,4]pyrrolo[2,1-a]isoquinoline-8-carboxamide
| Molecular Formula | C28H21ClFN3O4 |
| Molecular Weight | 517.1205 g/mol |
| XLogP | 4.1 |
| Topological Polar Surface Area (TPSA) | 79.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 517.1205 Da |
| Heavy Atoms | 37 |
| Complexity | 956.0 |
| SMILES | COC1=C(C=C(C=C1)Cl)NC(=O)C2C3C(C4N2C=CC5=CC=CC=C45)C(=O)N(C3=O)C6=CC=C(C=C6)F |
| InChIKey | REQIYZZZVKWZGF-UHFFFAOYSA-N |
The XLogP value of 4.1 indicates that 8H-Pyrrolo[3',4':3,4]pyrrolo[2,1-a]isoquinoline-8-carboxamide, N-(5-chloro-2-methoxyphenyl)-10-(4-fluorophenyl)-8a,9,10,11,11a,11b-hexahydro-9,11-dioxo- is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 79.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 8H-Pyrrolo[3',4':3,4]pyrrolo[2,1-a]isoquinoline-8-carboxamide, N-(5-chloro-2-methoxyphenyl)-10-(4-fluorophenyl)-8a,9,10,11,11a,11b-hexahydro-9,11-dioxo-. Following Lipinski's Rule of Five, 8H-Pyrrolo[3',4':3,4]pyrrolo[2,1-a]isoquinoline-8-carboxamide, N-(5-chloro-2-methoxyphenyl)-10-(4-fluorophenyl)-8a,9,10,11,11a,11b-hexahydro-9,11-dioxo- has 1 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
The CAS number of 8H-Pyrrolo[3',4':3,4]pyrrolo[2,1-a]isoquinoline-8-carboxamide, N-(5-chloro-2-methoxyphenyl)-10-(4-fluorophenyl)-8a,9,10,11,11a,11b-hexahydro-9,11-dioxo- is 1219380-73-0.
The molecular formula of 8H-Pyrrolo[3',4':3,4]pyrrolo[2,1-a]isoquinoline-8-carboxamide, N-(5-chloro-2-methoxyphenyl)-10-(4-fluorophenyl)-8a,9,10,11,11a,11b-hexahydro-9,11-dioxo- is C28H21ClFN3O4.
The molecular weight of 8H-Pyrrolo[3',4':3,4]pyrrolo[2,1-a]isoquinoline-8-carboxamide, N-(5-chloro-2-methoxyphenyl)-10-(4-fluorophenyl)-8a,9,10,11,11a,11b-hexahydro-9,11-dioxo- is 517.1205 g/mol.
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