TL;DR: (1)Benzopyrano(2,3-b)(1,5)benzodiazepin-13(6H)-one, 2-methyl-9-nitro-6-(phenylmethyl)- (CAS 115410-27-0) is a chemical compound with molecular formula C24H17N3O4 and molecular weight 411.12192 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
6-benzyl-2-methyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one
Also Known As: (1)Benzopyrano(2,3-b)(1,5)benzodiazepin-13(6H)-one, 2-methyl-9-nitro-6-(phenylmethyl)-, 2-Methyl-9-nitro-6-(phenylmethyl)-(1)benzopyrano(2,3-b)(1,5)benzodiazepin-13(6H)-one, 6-benzyl-2-methyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one, 6-Benzyl-2-methyl-9-nitro[1]benzopyrano[2,3-b][1,5]benzodiazepin-13(6H)-one
| Molecular Formula | C24H17N3O4 |
| Molecular Weight | 411.12192 g/mol |
| XLogP | 4.5 |
| Topological Polar Surface Area (TPSA) | 87.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 2 |
| Exact Mass | 411.12192 Da |
| Heavy Atoms | 31 |
| Complexity | 782.0 |
| SMILES | CC1=CC2=C(C=C1)OC3=C(C2=O)C=NC4=C(N3CC5=CC=CC=C5)C=CC(=C4)[N+](=O)[O-] |
| InChIKey | QIDUBWLXUUGCRR-UHFFFAOYSA-N |
The XLogP value of 4.5 indicates that (1)Benzopyrano(2,3-b)(1,5)benzodiazepin-13(6H)-one, 2-methyl-9-nitro-6-(phenylmethyl)- is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 87.7 Ų falls within the moderate polarity range, balancing permeability and solubility for (1)Benzopyrano(2,3-b)(1,5)benzodiazepin-13(6H)-one, 2-methyl-9-nitro-6-(phenylmethyl)-. Following Lipinski's Rule of Five, (1)Benzopyrano(2,3-b)(1,5)benzodiazepin-13(6H)-one, 2-methyl-9-nitro-6-(phenylmethyl)- has 0 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
The CAS number of (1)Benzopyrano(2,3-b)(1,5)benzodiazepin-13(6H)-one, 2-methyl-9-nitro-6-(phenylmethyl)- is 115410-27-0.
The molecular formula of (1)Benzopyrano(2,3-b)(1,5)benzodiazepin-13(6H)-one, 2-methyl-9-nitro-6-(phenylmethyl)- is C24H17N3O4.
The molecular weight of (1)Benzopyrano(2,3-b)(1,5)benzodiazepin-13(6H)-one, 2-methyl-9-nitro-6-(phenylmethyl)- is 411.12192 g/mol.
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