N-[(2,4-difluorophenyl)methyl]-6-formyl-4-oxo-5-phenylmethoxy-1-(1,3,7-trimethyl-4,7-dihydro-2H-azepin-3-yl)pyridine-3-carboxamide

C30H31F2N3O4 — CID 163235137

About N-[(2,4-difluorophenyl)methyl]-6-formyl-4-oxo-5-phenylmethoxy-1-(1,3,7-trimethyl-4,7-dihydro-2H-azepin-3-yl)pyridine-3-carboxamide

N-[(2,4-difluorophenyl)methyl]-6-formyl-4-oxo-5-phenylmethoxy-1-(1,3,7-trimethyl-4,7-dihydro-2H-azepin-3-yl)pyridine-3-carboxamide (PubChem CID 163235137) has the molecular formula C30H31F2N3O4 and a molecular weight of 535.59 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-6-formyl-4-oxo-5-phenylmethoxy-1-(1,3,7-trimethyl-4,7-dihydro-2H-azepin-3-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2,4-difluorophenyl)methyl]-6-formyl-4-oxo-5-phenylmethoxy-1-(1,3,7-trimethyl-4,7-dihydro-2H-azepin-3-yl)pyridine-3-carboxamide
• PubChem CID: 163235137
• Molecular Formula: C30H31F2N3O4
• Molecular Weight: 535.59 g/mol
• Exact Mass: 535.23
• IUPAC Name: N-[(2,4-difluorophenyl)methyl]-6-formyl-4-oxo-5-phenylmethoxy-1-(1,3,7-trimethyl-4,7-dihydro-2H-azepin-3-yl)pyridine-3-carboxamide
• SMILES: CC1C=CCC(C)(n2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(OCc3ccccc3)c2C=O)CN1C
• InChI: InChI=1S/C30H31F2N3O4/c1-20-8-7-13-30(2,19-34(20)3)35-16-24(29(38)33-15-22-11-12-23(31)14-25(22)32)27(37)28(26(35)17-36)39-18-21-9-5-4-6-10-21/h4-12,14,16-17,20H,13,15,18-19H2,1-3H3,(H,33,38)
• InChIKey: FARSFVHCMZMYIK-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.59
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-6-formyl-4-oxo-5-phenylmethoxy-1-(1,3,7-trimethyl-4,7-dihydro-2H-azepin-3-yl)pyridine-3-carboxamide?

The IUPAC name of N-[(2,4-difluorophenyl)methyl]-6-formyl-4-oxo-5-phenylmethoxy-1-(1,3,7-trimethyl-4,7-dihydro-2H-azepin-3-yl)pyridine-3-carboxamide (CID 163235137) is N-[(2,4-difluorophenyl)methyl]-6-formyl-4-oxo-5-phenylmethoxy-1-(1,3,7-trimethyl-4,7-dihydro-2H-azepin-3-yl)pyridine-3-carboxamide.

What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-6-formyl-4-oxo-5-phenylmethoxy-1-(1,3,7-trimethyl-4,7-dihydro-2H-azepin-3-yl)pyridine-3-carboxamide?

The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-6-formyl-4-oxo-5-phenylmethoxy-1-(1,3,7-trimethyl-4,7-dihydro-2H-azepin-3-yl)pyridine-3-carboxamide is CC1C=CCC(C)(n2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(OCc3ccccc3)c2C=O)CN1C.

What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-6-formyl-4-oxo-5-phenylmethoxy-1-(1,3,7-trimethyl-4,7-dihydro-2H-azepin-3-yl)pyridine-3-carboxamide?

The InChIKey is FARSFVHCMZMYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N3O4/c1-20-8-7-13-30(2,19-34(20)3)35-16-24(29(38)33-15-22-11-12-23(31)14-25(22)32)27(37)28(26(35)17-36)39-18-21-9-5-4-6-10-21/h4-12,14,16-17,20H,13,15,18-19H2,1-3H3,(H,33,38).

What are the key properties of N-[(2,4-difluorophenyl)methyl]-6-formyl-4-oxo-5-phenylmethoxy-1-(1,3,7-trimethyl-4,7-dihydro-2H-azepin-3-yl)pyridine-3-carboxamide?

N-[(2,4-difluorophenyl)methyl]-6-formyl-4-oxo-5-phenylmethoxy-1-(1,3,7-trimethyl-4,7-dihydro-2H-azepin-3-yl)pyridine-3-carboxamide has a molecular weight of 535.59 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-difluorophenyl)methyl]-6-formyl-4-oxo-5-phenylmethoxy-1-(1,3,7-trimethyl-4,7-dihydro-2H-azepin-3-yl)pyridine-3-carboxamide is sourced from PubChem (CID 163235137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).