N-[5-(azepane-1-carbonyl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-4-tert-butylbenzamide

C35H42N4O3 — CID 98238403

About N-[5-(azepane-1-carbonyl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-4-tert-butylbenzamide

N-[5-(azepane-1-carbonyl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-4-tert-butylbenzamide (PubChem CID 98238403) has the molecular formula C35H42N4O3 and a molecular weight of 566.75 g/mol. Its IUPAC name is N-[5-(azepane-1-carbonyl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-4-tert-butylbenzamide.

Molecular Properties

• Compound Name: N-[5-(azepane-1-carbonyl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-4-tert-butylbenzamide
• PubChem CID: 98238403
• Molecular Formula: C35H42N4O3
• Molecular Weight: 566.75 g/mol
• Exact Mass: 566.33
• IUPAC Name: N-[5-(azepane-1-carbonyl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-4-tert-butylbenzamide
• SMILES: CC(C)(C)c1ccc(C(=O)Nc2cc(C(=O)N3CCCCCC3)ccc2N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1
• InChI: InChI=1S/C35H42N4O3/c1-35(2,3)28-14-11-25(12-15-28)33(41)36-29-20-26(34(42)37-17-6-4-5-7-18-37)13-16-31(29)38-21-24-19-27(23-38)30-9-8-10-32(40)39(30)22-24/h8-16,20,24,27H,4-7,17-19,21-23H2,1-3H3,(H,36,41)/t24-,27+/m1/s1
• InChIKey: CQEXECQZUGAXBA-SQHAQQRYSA-N
• XLogP: 6.04
• TPSA: 74.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.75
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[5-(azepane-1-carbonyl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-4-tert-butylbenzamide (CID 98238403) is N-[5-(azepane-1-carbonyl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-4-tert-butylbenzamide.

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

The canonical SMILES for N-[5-(azepane-1-carbonyl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)Nc2cc(C(=O)N3CCCCCC3)ccc2N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1.

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

The InChIKey is CQEXECQZUGAXBA-SQHAQQRYSA-N. The full InChI is InChI=1S/C35H42N4O3/c1-35(2,3)28-14-11-25(12-15-28)33(41)36-29-20-26(34(42)37-17-6-4-5-7-18-37)13-16-31(29)38-21-24-19-27(23-38)30-9-8-10-32(40)39(30)22-24/h8-16,20,24,27H,4-7,17-19,21-23H2,1-3H3,(H,36,41)/t24-,27+/m1/s1.

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

N-[5-(azepane-1-carbonyl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-4-tert-butylbenzamide has a molecular weight of 566.75 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(azepane-1-carbonyl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-4-tert-butylbenzamide is sourced from PubChem (CID 98238403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).