1-[4-(4-cyclobutyl-2-hydroxyanilino)-1-[6-(1,1-difluoroethyl)pyridine-3-carbonyl]-5-ethyl-3,5,6,7,9,9a-hexahydro-2H-pyrido[2,3-c]azepin-8-yl]prop-2-en-1-one

C32H38F2N4O3 — CID 176942897

About 1-[4-(4-cyclobutyl-2-hydroxyanilino)-1-[6-(1,1-difluoroethyl)pyridine-3-carbonyl]-5-ethyl-3,5,6,7,9,9a-hexahydro-2H-pyrido[2,3-c]azepin-8-yl]prop-2-en-1-one

1-[4-(4-cyclobutyl-2-hydroxyanilino)-1-[6-(1,1-difluoroethyl)pyridine-3-carbonyl]-5-ethyl-3,5,6,7,9,9a-hexahydro-2H-pyrido[2,3-c]azepin-8-yl]prop-2-en-1-one (PubChem CID 176942897) has the molecular formula C32H38F2N4O3 and a molecular weight of 564.68 g/mol. Its IUPAC name is 1-[4-(4-cyclobutyl-2-hydroxyanilino)-1-[6-(1,1-difluoroethyl)pyridine-3-carbonyl]-5-ethyl-3,5,6,7,9,9a-hexahydro-2H-pyrido[2,3-c]azepin-8-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-(4-cyclobutyl-2-hydroxyanilino)-1-[6-(1,1-difluoroethyl)pyridine-3-carbonyl]-5-ethyl-3,5,6,7,9,9a-hexahydro-2H-pyrido[2,3-c]azepin-8-yl]prop-2-en-1-one
• PubChem CID: 176942897
• Molecular Formula: C32H38F2N4O3
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.29
• IUPAC Name: 1-[4-(4-cyclobutyl-2-hydroxyanilino)-1-[6-(1,1-difluoroethyl)pyridine-3-carbonyl]-5-ethyl-3,5,6,7,9,9a-hexahydro-2H-pyrido[2,3-c]azepin-8-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(CC)C2=C(Nc3ccc(C4CCC4)cc3O)CCN(C(=O)c3ccc(C(C)(F)F)nc3)C2C1
• InChI: InChI=1S/C32H38F2N4O3/c1-4-20-13-15-37(29(40)5-2)19-26-30(20)25(36-24-11-9-22(17-27(24)39)21-7-6-8-21)14-16-38(26)31(41)23-10-12-28(35-18-23)32(3,33)34/h5,9-12,17-18,20-21,26,36,39H,2,4,6-8,13-16,19H2,1,3H3
• InChIKey: XGZBYFUZTDBAIL-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-cyclobutyl-2-hydroxyanilino)-1-[6-(1,1-difluoroethyl)pyridine-3-carbonyl]-5-ethyl-3,5,6,7,9,9a-hexahydro-2H-pyrido[2,3-c]azepin-8-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-(4-cyclobutyl-2-hydroxyanilino)-1-[6-(1,1-difluoroethyl)pyridine-3-carbonyl]-5-ethyl-3,5,6,7,9,9a-hexahydro-2H-pyrido[2,3-c]azepin-8-yl]prop-2-en-1-one (CID 176942897) is 1-[4-(4-cyclobutyl-2-hydroxyanilino)-1-[6-(1,1-difluoroethyl)pyridine-3-carbonyl]-5-ethyl-3,5,6,7,9,9a-hexahydro-2H-pyrido[2,3-c]azepin-8-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-(4-cyclobutyl-2-hydroxyanilino)-1-[6-(1,1-difluoroethyl)pyridine-3-carbonyl]-5-ethyl-3,5,6,7,9,9a-hexahydro-2H-pyrido[2,3-c]azepin-8-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-(4-cyclobutyl-2-hydroxyanilino)-1-[6-(1,1-difluoroethyl)pyridine-3-carbonyl]-5-ethyl-3,5,6,7,9,9a-hexahydro-2H-pyrido[2,3-c]azepin-8-yl]prop-2-en-1-one is C=CC(=O)N1CCC(CC)C2=C(Nc3ccc(C4CCC4)cc3O)CCN(C(=O)c3ccc(C(C)(F)F)nc3)C2C1.

What is the InChIKey of 1-[4-(4-cyclobutyl-2-hydroxyanilino)-1-[6-(1,1-difluoroethyl)pyridine-3-carbonyl]-5-ethyl-3,5,6,7,9,9a-hexahydro-2H-pyrido[2,3-c]azepin-8-yl]prop-2-en-1-one?

The InChIKey is XGZBYFUZTDBAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F2N4O3/c1-4-20-13-15-37(29(40)5-2)19-26-30(20)25(36-24-11-9-22(17-27(24)39)21-7-6-8-21)14-16-38(26)31(41)23-10-12-28(35-18-23)32(3,33)34/h5,9-12,17-18,20-21,26,36,39H,2,4,6-8,13-16,19H2,1,3H3.

What are the key properties of 1-[4-(4-cyclobutyl-2-hydroxyanilino)-1-[6-(1,1-difluoroethyl)pyridine-3-carbonyl]-5-ethyl-3,5,6,7,9,9a-hexahydro-2H-pyrido[2,3-c]azepin-8-yl]prop-2-en-1-one?

1-[4-(4-cyclobutyl-2-hydroxyanilino)-1-[6-(1,1-difluoroethyl)pyridine-3-carbonyl]-5-ethyl-3,5,6,7,9,9a-hexahydro-2H-pyrido[2,3-c]azepin-8-yl]prop-2-en-1-one has a molecular weight of 564.68 g/mol, XLogP of 6.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-cyclobutyl-2-hydroxyanilino)-1-[6-(1,1-difluoroethyl)pyridine-3-carbonyl]-5-ethyl-3,5,6,7,9,9a-hexahydro-2H-pyrido[2,3-c]azepin-8-yl]prop-2-en-1-one is sourced from PubChem (CID 176942897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).