2-bromo-N-[5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide

C35H33BrN6O5 — CID 46371066

About 2-bromo-N-[5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide

2-bromo-N-[5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide (PubChem CID 46371066) has the molecular formula C35H33BrN6O5 and a molecular weight of 697.59 g/mol. Its IUPAC name is 2-bromo-N-[5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide.

Molecular Properties

• Compound Name: 2-bromo-N-[5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide
• PubChem CID: 46371066
• Molecular Formula: C35H33BrN6O5
• Molecular Weight: 697.59 g/mol
• Exact Mass: 696.17
• IUPAC Name: 2-bromo-N-[5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide
• SMILES: O=C(Nc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)ccc1N1CC2CC(C1)c1cccc(=O)n1C2)c1ccccc1Br
• InChI: InChI=1S/C35H33BrN6O5/c36-29-5-2-1-4-28(29)34(44)37-30-19-24(35(45)39-16-14-38(15-17-39)26-9-11-27(12-10-26)42(46)47)8-13-32(30)40-20-23-18-25(22-40)31-6-3-7-33(43)41(31)21-23/h1-13,19,23,25H,14-18,20-22H2,(H,37,44)
• InChIKey: WRVCWQGYQSPKSZ-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 121.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.59
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-bromo-N-[5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide?

The IUPAC name of 2-bromo-N-[5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide (CID 46371066) is 2-bromo-N-[5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide.

What is the SMILES notation for 2-bromo-N-[5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide?

The canonical SMILES for 2-bromo-N-[5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide is O=C(Nc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)ccc1N1CC2CC(C1)c1cccc(=O)n1C2)c1ccccc1Br.

What is the InChIKey of 2-bromo-N-[5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide?

The InChIKey is WRVCWQGYQSPKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33BrN6O5/c36-29-5-2-1-4-28(29)34(44)37-30-19-24(35(45)39-16-14-38(15-17-39)26-9-11-27(12-10-26)42(46)47)8-13-32(30)40-20-23-18-25(22-40)31-6-3-7-33(43)41(31)21-23/h1-13,19,23,25H,14-18,20-22H2,(H,37,44).

What are the key properties of 2-bromo-N-[5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide?

2-bromo-N-[5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide has a molecular weight of 697.59 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide is sourced from PubChem (CID 46371066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).