2-(3-bromophenyl)-N-[(3S)-1-[2-(2-nitrophenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]acetamide

C31H23BrN4O5 — CID 98155022

About 2-(3-bromophenyl)-N-[(3S)-1-[2-(2-nitrophenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]acetamide

2-(3-bromophenyl)-N-[(3S)-1-[2-(2-nitrophenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]acetamide (PubChem CID 98155022) has the molecular formula C31H23BrN4O5 and a molecular weight of 611.45 g/mol. Its IUPAC name is 2-(3-bromophenyl)-N-[(3S)-1-[2-(2-nitrophenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-(3-bromophenyl)-N-[(3S)-1-[2-(2-nitrophenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]acetamide
• PubChem CID: 98155022
• Molecular Formula: C31H23BrN4O5
• Molecular Weight: 611.45 g/mol
• Exact Mass: 610.09
• IUPAC Name: 2-(3-bromophenyl)-N-[(3S)-1-[2-(2-nitrophenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]acetamide
• SMILES: O=C(Cc1cccc(Br)c1)N[C@H]1N=C(c2ccccc2)c2ccccc2N(CC(=O)c2ccccc2[N+](=O)[O-])C1=O
• InChI: InChI=1S/C31H23BrN4O5/c32-22-12-8-9-20(17-22)18-28(38)33-30-31(39)35(19-27(37)23-13-4-7-16-26(23)36(40)41)25-15-6-5-14-24(25)29(34-30)21-10-2-1-3-11-21/h1-17,30H,18-19H2,(H,33,38)/t30-/m0/s1
• InChIKey: CFPIVPXNHPDGDA-PMERELPUSA-N
• XLogP: 5.11
• TPSA: 121.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.45
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-N-[(3S)-1-[2-(2-nitrophenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]acetamide?

The IUPAC name of 2-(3-bromophenyl)-N-[(3S)-1-[2-(2-nitrophenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]acetamide (CID 98155022) is 2-(3-bromophenyl)-N-[(3S)-1-[2-(2-nitrophenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]acetamide.

What is the SMILES notation for 2-(3-bromophenyl)-N-[(3S)-1-[2-(2-nitrophenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]acetamide?

The canonical SMILES for 2-(3-bromophenyl)-N-[(3S)-1-[2-(2-nitrophenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]acetamide is O=C(Cc1cccc(Br)c1)N[C@H]1N=C(c2ccccc2)c2ccccc2N(CC(=O)c2ccccc2[N+](=O)[O-])C1=O.

What is the InChIKey of 2-(3-bromophenyl)-N-[(3S)-1-[2-(2-nitrophenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]acetamide?

The InChIKey is CFPIVPXNHPDGDA-PMERELPUSA-N. The full InChI is InChI=1S/C31H23BrN4O5/c32-22-12-8-9-20(17-22)18-28(38)33-30-31(39)35(19-27(37)23-13-4-7-16-26(23)36(40)41)25-15-6-5-14-24(25)29(34-30)21-10-2-1-3-11-21/h1-17,30H,18-19H2,(H,33,38)/t30-/m0/s1.

What are the key properties of 2-(3-bromophenyl)-N-[(3S)-1-[2-(2-nitrophenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]acetamide?

2-(3-bromophenyl)-N-[(3S)-1-[2-(2-nitrophenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]acetamide has a molecular weight of 611.45 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromophenyl)-N-[(3S)-1-[2-(2-nitrophenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]acetamide is sourced from PubChem (CID 98155022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).