4-fluoro-N-[5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide

C35H33FN6O5 — CID 92907368

About 4-fluoro-N-[5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide

4-fluoro-N-[5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide (PubChem CID 92907368) has the molecular formula C35H33FN6O5 and a molecular weight of 636.68 g/mol. Its IUPAC name is 4-fluoro-N-[5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide
• PubChem CID: 92907368
• Molecular Formula: C35H33FN6O5
• Molecular Weight: 636.68 g/mol
• Exact Mass: 636.25
• IUPAC Name: 4-fluoro-N-[5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-[(1S,9R)-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)ccc1N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)c1ccc(F)cc1
• InChI: InChI=1S/C35H33FN6O5/c36-27-7-4-24(5-8-27)34(44)37-30-19-25(35(45)39-16-14-38(15-17-39)28-9-11-29(12-10-28)42(46)47)6-13-32(30)40-20-23-18-26(22-40)31-2-1-3-33(43)41(31)21-23/h1-13,19,23,26H,14-18,20-22H2,(H,37,44)/t23-,26+/m1/s1
• InChIKey: VLYGYBMZNIMJKU-BVAGGSTKSA-N
• XLogP: 4.73
• TPSA: 121.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.68
LogP ≤ 5	4.73
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 4-fluoro-N-[5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide?

The IUPAC name of 4-fluoro-N-[5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide (CID 92907368) is 4-fluoro-N-[5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide.

What is the SMILES notation for 4-fluoro-N-[5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide?

The canonical SMILES for 4-fluoro-N-[5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-[(1S,9R)-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)ccc1N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)c1ccc(F)cc1.

What is the InChIKey of 4-fluoro-N-[5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide?

The InChIKey is VLYGYBMZNIMJKU-BVAGGSTKSA-N. The full InChI is InChI=1S/C35H33FN6O5/c36-27-7-4-24(5-8-27)34(44)37-30-19-25(35(45)39-16-14-38(15-17-39)28-9-11-29(12-10-28)42(46)47)6-13-32(30)40-20-23-18-26(22-40)31-2-1-3-33(43)41(31)21-23/h1-13,19,23,26H,14-18,20-22H2,(H,37,44)/t23-,26+/m1/s1.

What are the key properties of 4-fluoro-N-[5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide?

4-fluoro-N-[5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide has a molecular weight of 636.68 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide is sourced from PubChem (CID 92907368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).