2-[4-acetyl-7-chloro-1-[(3,5-dimethoxyphenyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-5-yl]-2-(3,5-dimethoxyphenoxy)acetic acid

C36H35ClN2O9 — CID 69416457

About 2-[4-acetyl-7-chloro-1-[(3,5-dimethoxyphenyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-5-yl]-2-(3,5-dimethoxyphenoxy)acetic acid

2-[4-acetyl-7-chloro-1-[(3,5-dimethoxyphenyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-5-yl]-2-(3,5-dimethoxyphenoxy)acetic acid (PubChem CID 69416457) has the molecular formula C36H35ClN2O9 and a molecular weight of 675.13 g/mol. Its IUPAC name is 2-[4-acetyl-7-chloro-1-[(3,5-dimethoxyphenyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-5-yl]-2-(3,5-dimethoxyphenoxy)acetic acid.

Molecular Properties

• Compound Name: 2-[4-acetyl-7-chloro-1-[(3,5-dimethoxyphenyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-5-yl]-2-(3,5-dimethoxyphenoxy)acetic acid
• PubChem CID: 69416457
• Molecular Formula: C36H35ClN2O9
• Molecular Weight: 675.13 g/mol
• Exact Mass: 674.20
• IUPAC Name: 2-[4-acetyl-7-chloro-1-[(3,5-dimethoxyphenyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-5-yl]-2-(3,5-dimethoxyphenoxy)acetic acid
• SMILES: COc1cc(CN2C(=O)CN(C(C)=O)C(c3ccccc3)(C(Oc3cc(OC)cc(OC)c3)C(=O)O)c3cc(Cl)ccc32)cc(OC)c1
• InChI: InChI=1S/C36H35ClN2O9/c1-22(40)39-21-33(41)38(20-23-13-26(44-2)16-27(14-23)45-3)32-12-11-25(37)15-31(32)36(39,24-9-7-6-8-10-24)34(35(42)43)48-30-18-28(46-4)17-29(19-30)47-5/h6-19,34H,20-21H2,1-5H3,(H,42,43)
• InChIKey: KCLIUIKNESFCQH-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 124.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.13
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-acetyl-7-chloro-1-[(3,5-dimethoxyphenyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-5-yl]-2-(3,5-dimethoxyphenoxy)acetic acid?

The IUPAC name of 2-[4-acetyl-7-chloro-1-[(3,5-dimethoxyphenyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-5-yl]-2-(3,5-dimethoxyphenoxy)acetic acid (CID 69416457) is 2-[4-acetyl-7-chloro-1-[(3,5-dimethoxyphenyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-5-yl]-2-(3,5-dimethoxyphenoxy)acetic acid.

What is the SMILES notation for 2-[4-acetyl-7-chloro-1-[(3,5-dimethoxyphenyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-5-yl]-2-(3,5-dimethoxyphenoxy)acetic acid?

The canonical SMILES for 2-[4-acetyl-7-chloro-1-[(3,5-dimethoxyphenyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-5-yl]-2-(3,5-dimethoxyphenoxy)acetic acid is COc1cc(CN2C(=O)CN(C(C)=O)C(c3ccccc3)(C(Oc3cc(OC)cc(OC)c3)C(=O)O)c3cc(Cl)ccc32)cc(OC)c1.

What is the InChIKey of 2-[4-acetyl-7-chloro-1-[(3,5-dimethoxyphenyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-5-yl]-2-(3,5-dimethoxyphenoxy)acetic acid?

The InChIKey is KCLIUIKNESFCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35ClN2O9/c1-22(40)39-21-33(41)38(20-23-13-26(44-2)16-27(14-23)45-3)32-12-11-25(37)15-31(32)36(39,24-9-7-6-8-10-24)34(35(42)43)48-30-18-28(46-4)17-29(19-30)47-5/h6-19,34H,20-21H2,1-5H3,(H,42,43).

What are the key properties of 2-[4-acetyl-7-chloro-1-[(3,5-dimethoxyphenyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-5-yl]-2-(3,5-dimethoxyphenoxy)acetic acid?

2-[4-acetyl-7-chloro-1-[(3,5-dimethoxyphenyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-5-yl]-2-(3,5-dimethoxyphenoxy)acetic acid has a molecular weight of 675.13 g/mol, XLogP of 5.55, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-acetyl-7-chloro-1-[(3,5-dimethoxyphenyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-5-yl]-2-(3,5-dimethoxyphenoxy)acetic acid is sourced from PubChem (CID 69416457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).