N-[1-(2-fluorophenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]cyclohexanecarboxamide

C27H30FN3O3 — CID 3664326

About N-[1-(2-fluorophenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]cyclohexanecarboxamide

N-[1-(2-fluorophenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]cyclohexanecarboxamide (PubChem CID 3664326) has the molecular formula C27H30FN3O3 and a molecular weight of 463.55 g/mol. Its IUPAC name is N-[1-(2-fluorophenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[1-(2-fluorophenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]cyclohexanecarboxamide
• PubChem CID: 3664326
• Molecular Formula: C27H30FN3O3
• Molecular Weight: 463.55 g/mol
• Exact Mass: 463.23
• IUPAC Name: N-[1-(2-fluorophenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]cyclohexanecarboxamide
• SMILES: O=C(NC(=Cc1ccccc1F)C(=O)N1CC2CC(C1)c1cccc(=O)n1C2)C1CCCCC1
• InChI: InChI=1S/C27H30FN3O3/c28-22-10-5-4-9-20(22)14-23(29-26(33)19-7-2-1-3-8-19)27(34)30-15-18-13-21(17-30)24-11-6-12-25(32)31(24)16-18/h4-6,9-12,14,18-19,21H,1-3,7-8,13,15-17H2,(H,29,33)
• InChIKey: JWVWCLCWQULXKF-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.55
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluorophenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]cyclohexanecarboxamide?

The IUPAC name of N-[1-(2-fluorophenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]cyclohexanecarboxamide (CID 3664326) is N-[1-(2-fluorophenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]cyclohexanecarboxamide.

What is the SMILES notation for N-[1-(2-fluorophenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]cyclohexanecarboxamide?

The canonical SMILES for N-[1-(2-fluorophenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]cyclohexanecarboxamide is O=C(NC(=Cc1ccccc1F)C(=O)N1CC2CC(C1)c1cccc(=O)n1C2)C1CCCCC1.

What is the InChIKey of N-[1-(2-fluorophenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]cyclohexanecarboxamide?

The InChIKey is JWVWCLCWQULXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O3/c28-22-10-5-4-9-20(22)14-23(29-26(33)19-7-2-1-3-8-19)27(34)30-15-18-13-21(17-30)24-11-6-12-25(32)31(24)16-18/h4-6,9-12,14,18-19,21H,1-3,7-8,13,15-17H2,(H,29,33).

What are the key properties of N-[1-(2-fluorophenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]cyclohexanecarboxamide?

N-[1-(2-fluorophenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]cyclohexanecarboxamide has a molecular weight of 463.55 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-fluorophenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 3664326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).