N-[11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]cyclohexanecarboxamide

C25H28FN3O3 — CID 78455323

About N-[11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]cyclohexanecarboxamide

N-[11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]cyclohexanecarboxamide (PubChem CID 78455323) has the molecular formula C25H28FN3O3 and a molecular weight of 437.52 g/mol. Its IUPAC name is N-[11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]cyclohexanecarboxamide
• PubChem CID: 78455323
• Molecular Formula: C25H28FN3O3
• Molecular Weight: 437.52 g/mol
• Exact Mass: 437.21
• IUPAC Name: N-[11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]cyclohexanecarboxamide
• SMILES: O=C(Nc1ccc2n(c1=O)CC1CC2CN(C(=O)c2ccc(F)cc2)C1)C1CCCCC1
• InChI: InChI=1S/C25H28FN3O3/c26-20-8-6-18(7-9-20)24(31)28-13-16-12-19(15-28)22-11-10-21(25(32)29(22)14-16)27-23(30)17-4-2-1-3-5-17/h6-11,16-17,19H,1-5,12-15H2,(H,27,30)
• InChIKey: HCDNFTDYKSUVOC-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.52
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]cyclohexanecarboxamide?

The IUPAC name of N-[11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]cyclohexanecarboxamide (CID 78455323) is N-[11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]cyclohexanecarboxamide.

What is the SMILES notation for N-[11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]cyclohexanecarboxamide?

The canonical SMILES for N-[11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]cyclohexanecarboxamide is O=C(Nc1ccc2n(c1=O)CC1CC2CN(C(=O)c2ccc(F)cc2)C1)C1CCCCC1.

What is the InChIKey of N-[11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]cyclohexanecarboxamide?

The InChIKey is HCDNFTDYKSUVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3/c26-20-8-6-18(7-9-20)24(31)28-13-16-12-19(15-28)22-11-10-21(25(32)29(22)14-16)27-23(30)17-4-2-1-3-5-17/h6-11,16-17,19H,1-5,12-15H2,(H,27,30).

What are the key properties of N-[11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]cyclohexanecarboxamide?

N-[11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]cyclohexanecarboxamide has a molecular weight of 437.52 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]cyclohexanecarboxamide is sourced from PubChem (CID 78455323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).