N-[4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]furan-2-carboxamide

C29H31FN4O4 — CID 42678536

About N-[4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]furan-2-carboxamide

N-[4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]furan-2-carboxamide (PubChem CID 42678536) has the molecular formula C29H31FN4O4 and a molecular weight of 518.59 g/mol. Its IUPAC name is N-[4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]furan-2-carboxamide
• PubChem CID: 42678536
• Molecular Formula: C29H31FN4O4
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.23
• IUPAC Name: N-[4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]furan-2-carboxamide
• SMILES: O=C(Nc1ccc(N2CCCN(C(=O)c3cccc(F)c3)CC2)c(C(=O)N2CCCCC2)c1)c1ccco1
• InChI: InChI=1S/C29H31FN4O4/c30-22-8-4-7-21(19-22)28(36)34-15-6-14-32(16-17-34)25-11-10-23(31-27(35)26-9-5-18-38-26)20-24(25)29(37)33-12-2-1-3-13-33/h4-5,7-11,18-20H,1-3,6,12-17H2,(H,31,35)
• InChIKey: KSFXTGMECDLALT-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 86.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]furan-2-carboxamide?

The IUPAC name of N-[4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]furan-2-carboxamide (CID 42678536) is N-[4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]furan-2-carboxamide.

What is the SMILES notation for N-[4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]furan-2-carboxamide?

The canonical SMILES for N-[4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]furan-2-carboxamide is O=C(Nc1ccc(N2CCCN(C(=O)c3cccc(F)c3)CC2)c(C(=O)N2CCCCC2)c1)c1ccco1.

What is the InChIKey of N-[4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]furan-2-carboxamide?

The InChIKey is KSFXTGMECDLALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O4/c30-22-8-4-7-21(19-22)28(36)34-15-6-14-32(16-17-34)25-11-10-23(31-27(35)26-9-5-18-38-26)20-24(25)29(37)33-12-2-1-3-13-33/h4-5,7-11,18-20H,1-3,6,12-17H2,(H,31,35).

What are the key properties of N-[4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]furan-2-carboxamide?

N-[4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]furan-2-carboxamide has a molecular weight of 518.59 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 42678536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).