3-[(4-chlorophenyl)carbamoylamino]-N-(3-methylbutyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide

C30H34ClN5O3 — CID 3618539

About 3-[(4-chlorophenyl)carbamoylamino]-N-(3-methylbutyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide

3-[(4-chlorophenyl)carbamoylamino]-N-(3-methylbutyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide (PubChem CID 3618539) has the molecular formula C30H34ClN5O3 and a molecular weight of 548.09 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)carbamoylamino]-N-(3-methylbutyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide.

Molecular Properties

• Compound Name: 3-[(4-chlorophenyl)carbamoylamino]-N-(3-methylbutyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
• PubChem CID: 3618539
• Molecular Formula: C30H34ClN5O3
• Molecular Weight: 548.09 g/mol
• Exact Mass: 547.24
• IUPAC Name: 3-[(4-chlorophenyl)carbamoylamino]-N-(3-methylbutyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
• SMILES: CC(C)CCNC(=O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=O)Nc2ccc(Cl)cc2)c1
• InChI: InChI=1S/C30H34ClN5O3/c1-19(2)12-13-32-29(38)21-6-11-27(25(15-21)34-30(39)33-24-9-7-23(31)8-10-24)35-16-20-14-22(18-35)26-4-3-5-28(37)36(26)17-20/h3-11,15,19-20,22H,12-14,16-18H2,1-2H3,(H,32,38)(H2,33,34,39)
• InChIKey: OXBFEGCJKJOWOX-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 95.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.09
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)carbamoylamino]-N-(3-methylbutyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The IUPAC name of 3-[(4-chlorophenyl)carbamoylamino]-N-(3-methylbutyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide (CID 3618539) is 3-[(4-chlorophenyl)carbamoylamino]-N-(3-methylbutyl)-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-chlorophenyl)carbamoylamino]-N-(3-methylbutyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The canonical SMILES for 3-[(4-chlorophenyl)carbamoylamino]-N-(3-methylbutyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide is CC(C)CCNC(=O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=O)Nc2ccc(Cl)cc2)c1.

What is the InChIKey of 3-[(4-chlorophenyl)carbamoylamino]-N-(3-methylbutyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The InChIKey is OXBFEGCJKJOWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O3/c1-19(2)12-13-32-29(38)21-6-11-27(25(15-21)34-30(39)33-24-9-7-23(31)8-10-24)35-16-20-14-22(18-35)26-4-3-5-28(37)36(26)17-20/h3-11,15,19-20,22H,12-14,16-18H2,1-2H3,(H,32,38)(H2,33,34,39).

What are the key properties of 3-[(4-chlorophenyl)carbamoylamino]-N-(3-methylbutyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

3-[(4-chlorophenyl)carbamoylamino]-N-(3-methylbutyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide has a molecular weight of 548.09 g/mol, XLogP of 5.55, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chlorophenyl)carbamoylamino]-N-(3-methylbutyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide is sourced from PubChem (CID 3618539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).