N-[2-(4-chlorophenyl)ethyl]-2-[9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide

C31H31ClN4O4 — CID 19055767

About N-[2-(4-chlorophenyl)ethyl]-2-[9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide

N-[2-(4-chlorophenyl)ethyl]-2-[9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide (PubChem CID 19055767) has the molecular formula C31H31ClN4O4 and a molecular weight of 559.07 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-[9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(4-chlorophenyl)ethyl]-2-[9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
• PubChem CID: 19055767
• Molecular Formula: C31H31ClN4O4
• Molecular Weight: 559.07 g/mol
• Exact Mass: 558.20
• IUPAC Name: N-[2-(4-chlorophenyl)ethyl]-2-[9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
• SMILES: CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCCc1ccc(Cl)cc1)C2c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C31H31ClN4O4/c1-31(2)17-25-29(27(37)18-31)30(21-6-5-7-23(16-21)36(39)40)35(26-9-4-3-8-24(26)34-25)19-28(38)33-15-14-20-10-12-22(32)13-11-20/h3-13,16,30,34H,14-15,17-19H2,1-2H3,(H,33,38)
• InChIKey: BQJWYBOSLXNEOJ-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 104.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.07
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
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 N-[2-(4-chlorophenyl)ethyl]-2-[9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide?

The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-[9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide (CID 19055767) is N-[2-(4-chlorophenyl)ethyl]-2-[9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide.

What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-[9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide?

The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-[9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCCc1ccc(Cl)cc1)C2c1cccc([N+](=O)[O-])c1.

What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-[9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide?

The InChIKey is BQJWYBOSLXNEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN4O4/c1-31(2)17-25-29(27(37)18-31)30(21-6-5-7-23(16-21)36(39)40)35(26-9-4-3-8-24(26)34-25)19-28(38)33-15-14-20-10-12-22(32)13-11-20/h3-13,16,30,34H,14-15,17-19H2,1-2H3,(H,33,38).

What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-[9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide?

N-[2-(4-chlorophenyl)ethyl]-2-[9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide has a molecular weight of 559.07 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-chlorophenyl)ethyl]-2-[9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide is sourced from PubChem (CID 19055767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).