N-[4-[(1R,9R)-11-(cyclohexanecarbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide

C26H31N3O3 — CID 163063807

About N-[4-[(1R,9R)-11-(cyclohexanecarbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide

N-[4-[(1R,9R)-11-(cyclohexanecarbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide (PubChem CID 163063807) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is N-[4-[(1R,9R)-11-(cyclohexanecarbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(1R,9R)-11-(cyclohexanecarbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide
• PubChem CID: 163063807
• Molecular Formula: C26H31N3O3
• Molecular Weight: 433.55 g/mol
• Exact Mass: 433.24
• IUPAC Name: N-[4-[(1R,9R)-11-(cyclohexanecarbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(-c2ccc3n(c2=O)C[C@@H]2C[C@@H]3CN(C(=O)C3CCCCC3)C2)cc1
• InChI: InChI=1S/C26H31N3O3/c1-17(30)27-22-9-7-19(8-10-22)23-11-12-24-21-13-18(15-29(24)26(23)32)14-28(16-21)25(31)20-5-3-2-4-6-20/h7-12,18,20-21H,2-6,13-16H2,1H3,(H,27,30)/t18-,21-/m1/s1
• InChIKey: KCKAMIAOAQXUSF-WIYYLYMNSA-N
• XLogP: 4.00
• 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	433.55
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,9R)-11-(cyclohexanecarbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide?

The IUPAC name of N-[4-[(1R,9R)-11-(cyclohexanecarbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide (CID 163063807) is N-[4-[(1R,9R)-11-(cyclohexanecarbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide.

What is the SMILES notation for N-[4-[(1R,9R)-11-(cyclohexanecarbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide?

The canonical SMILES for N-[4-[(1R,9R)-11-(cyclohexanecarbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2ccc3n(c2=O)C[C@@H]2C[C@@H]3CN(C(=O)C3CCCCC3)C2)cc1.

What is the InChIKey of N-[4-[(1R,9R)-11-(cyclohexanecarbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide?

The InChIKey is KCKAMIAOAQXUSF-WIYYLYMNSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-17(30)27-22-9-7-19(8-10-22)23-11-12-24-21-13-18(15-29(24)26(23)32)14-28(16-21)25(31)20-5-3-2-4-6-20/h7-12,18,20-21H,2-6,13-16H2,1H3,(H,27,30)/t18-,21-/m1/s1.

What are the key properties of N-[4-[(1R,9R)-11-(cyclohexanecarbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide?

N-[4-[(1R,9R)-11-(cyclohexanecarbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide has a molecular weight of 433.55 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1R,9R)-11-(cyclohexanecarbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide is sourced from PubChem (CID 163063807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).