6-[7-chloro-3-[(2-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-2-oxo-3H-imidazo[4,5-b]pyridine-1-carboxylic acid

C31H23Cl2N5O5 — CID 67283270

About 6-[7-chloro-3-[(2-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-2-oxo-3H-imidazo[4,5-b]pyridine-1-carboxylic acid

6-[7-chloro-3-[(2-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-2-oxo-3H-imidazo[4,5-b]pyridine-1-carboxylic acid (PubChem CID 67283270) has the molecular formula C31H23Cl2N5O5 and a molecular weight of 616.46 g/mol. Its IUPAC name is 6-[7-chloro-3-[(2-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-2-oxo-3H-imidazo[4,5-b]pyridine-1-carboxylic acid.

Molecular Properties

• Compound Name: 6-[7-chloro-3-[(2-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-2-oxo-3H-imidazo[4,5-b]pyridine-1-carboxylic acid
• PubChem CID: 67283270
• Molecular Formula: C31H23Cl2N5O5
• Molecular Weight: 616.46 g/mol
• Exact Mass: 615.11
• IUPAC Name: 6-[7-chloro-3-[(2-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-2-oxo-3H-imidazo[4,5-b]pyridine-1-carboxylic acid
• SMILES: COc1ccc(CN2C(=O)C(Cc3ccccc3Cl)N=C(c3cnc4[nH]c(=O)n(C(=O)O)c4c3)c3cc(Cl)ccc32)cc1
• InChI: InChI=1S/C31H23Cl2N5O5/c1-43-21-9-6-17(7-10-21)16-37-25-11-8-20(32)14-22(25)27(35-24(29(37)39)12-18-4-2-3-5-23(18)33)19-13-26-28(34-15-19)36-30(40)38(26)31(41)42/h2-11,13-15,24H,12,16H2,1H3,(H,41,42)(H,34,36,40)
• InChIKey: VGOGIYMVYSLHBC-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 129.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.46
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[7-chloro-3-[(2-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-2-oxo-3H-imidazo[4,5-b]pyridine-1-carboxylic acid?

The IUPAC name of 6-[7-chloro-3-[(2-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-2-oxo-3H-imidazo[4,5-b]pyridine-1-carboxylic acid (CID 67283270) is 6-[7-chloro-3-[(2-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-2-oxo-3H-imidazo[4,5-b]pyridine-1-carboxylic acid.

What is the SMILES notation for 6-[7-chloro-3-[(2-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-2-oxo-3H-imidazo[4,5-b]pyridine-1-carboxylic acid?

The canonical SMILES for 6-[7-chloro-3-[(2-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-2-oxo-3H-imidazo[4,5-b]pyridine-1-carboxylic acid is COc1ccc(CN2C(=O)C(Cc3ccccc3Cl)N=C(c3cnc4[nH]c(=O)n(C(=O)O)c4c3)c3cc(Cl)ccc32)cc1.

What is the InChIKey of 6-[7-chloro-3-[(2-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-2-oxo-3H-imidazo[4,5-b]pyridine-1-carboxylic acid?

The InChIKey is VGOGIYMVYSLHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23Cl2N5O5/c1-43-21-9-6-17(7-10-21)16-37-25-11-8-20(32)14-22(25)27(35-24(29(37)39)12-18-4-2-3-5-23(18)33)19-13-26-28(34-15-19)36-30(40)38(26)31(41)42/h2-11,13-15,24H,12,16H2,1H3,(H,41,42)(H,34,36,40).

What are the key properties of 6-[7-chloro-3-[(2-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-2-oxo-3H-imidazo[4,5-b]pyridine-1-carboxylic acid?

6-[7-chloro-3-[(2-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-2-oxo-3H-imidazo[4,5-b]pyridine-1-carboxylic acid has a molecular weight of 616.46 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[7-chloro-3-[(2-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-2-oxo-3H-imidazo[4,5-b]pyridine-1-carboxylic acid is sourced from PubChem (CID 67283270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).