3-[(4-tert-butylbenzoyl)amino]-N-(2-oxoazepan-3-yl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide

C35H41N5O4 — CID 4070879

About 3-[(4-tert-butylbenzoyl)amino]-N-(2-oxoazepan-3-yl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide

3-[(4-tert-butylbenzoyl)amino]-N-(2-oxoazepan-3-yl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide (PubChem CID 4070879) has the molecular formula C35H41N5O4 and a molecular weight of 595.74 g/mol. Its IUPAC name is 3-[(4-tert-butylbenzoyl)amino]-N-(2-oxoazepan-3-yl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide.

Molecular Properties

• Compound Name: 3-[(4-tert-butylbenzoyl)amino]-N-(2-oxoazepan-3-yl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
• PubChem CID: 4070879
• Molecular Formula: C35H41N5O4
• Molecular Weight: 595.74 g/mol
• Exact Mass: 595.32
• IUPAC Name: 3-[(4-tert-butylbenzoyl)amino]-N-(2-oxoazepan-3-yl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
• SMILES: CC(C)(C)c1ccc(C(=O)Nc2cc(C(=O)NC3CCCCNC3=O)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)cc1
• InChI: InChI=1S/C35H41N5O4/c1-35(2,3)26-13-10-23(11-14-26)32(42)38-28-18-24(33(43)37-27-7-4-5-16-36-34(27)44)12-15-30(28)39-19-22-17-25(21-39)29-8-6-9-31(41)40(29)20-22/h6,8-15,18,22,25,27H,4-5,7,16-17,19-21H2,1-3H3,(H,36,44)(H,37,43)(H,38,42)
• InChIKey: FSJGONSADFQQEK-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 112.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.74
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylbenzoyl)amino]-N-(2-oxoazepan-3-yl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The IUPAC name of 3-[(4-tert-butylbenzoyl)amino]-N-(2-oxoazepan-3-yl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide (CID 4070879) is 3-[(4-tert-butylbenzoyl)amino]-N-(2-oxoazepan-3-yl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide.

What is the SMILES notation for 3-[(4-tert-butylbenzoyl)amino]-N-(2-oxoazepan-3-yl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The canonical SMILES for 3-[(4-tert-butylbenzoyl)amino]-N-(2-oxoazepan-3-yl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide is CC(C)(C)c1ccc(C(=O)Nc2cc(C(=O)NC3CCCCNC3=O)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)cc1.

What is the InChIKey of 3-[(4-tert-butylbenzoyl)amino]-N-(2-oxoazepan-3-yl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The InChIKey is FSJGONSADFQQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O4/c1-35(2,3)26-13-10-23(11-14-26)32(42)38-28-18-24(33(43)37-27-7-4-5-16-36-34(27)44)12-15-30(28)39-19-22-17-25(21-39)29-8-6-9-31(41)40(29)20-22/h6,8-15,18,22,25,27H,4-5,7,16-17,19-21H2,1-3H3,(H,36,44)(H,37,43)(H,38,42).

What are the key properties of 3-[(4-tert-butylbenzoyl)amino]-N-(2-oxoazepan-3-yl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

3-[(4-tert-butylbenzoyl)amino]-N-(2-oxoazepan-3-yl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide has a molecular weight of 595.74 g/mol, XLogP of 4.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-tert-butylbenzoyl)amino]-N-(2-oxoazepan-3-yl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide is sourced from PubChem (CID 4070879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).