2-bromo-N-[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide

C36H36BrN5O4 — CID 46371111

About 2-bromo-N-[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide

2-bromo-N-[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide (PubChem CID 46371111) has the molecular formula C36H36BrN5O4 and a molecular weight of 682.62 g/mol. Its IUPAC name is 2-bromo-N-[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide.

Molecular Properties

• Compound Name: 2-bromo-N-[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide
• PubChem CID: 46371111
• Molecular Formula: C36H36BrN5O4
• Molecular Weight: 682.62 g/mol
• Exact Mass: 681.20
• IUPAC Name: 2-bromo-N-[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide
• SMILES: COc1ccccc1N1CCN(C(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c(NC(=O)c3ccccc3Br)c2)CC1
• InChI: InChI=1S/C36H36BrN5O4/c1-46-33-11-5-4-9-32(33)39-15-17-40(18-16-39)36(45)25-13-14-31(29(20-25)38-35(44)27-7-2-3-8-28(27)37)41-21-24-19-26(23-41)30-10-6-12-34(43)42(30)22-24/h2-14,20,24,26H,15-19,21-23H2,1H3,(H,38,44)
• InChIKey: RQDIULZUWRJJCF-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 87.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.62
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide?

The IUPAC name of 2-bromo-N-[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide (CID 46371111) is 2-bromo-N-[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide.

What is the SMILES notation for 2-bromo-N-[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide?

The canonical SMILES for 2-bromo-N-[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide is COc1ccccc1N1CCN(C(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c(NC(=O)c3ccccc3Br)c2)CC1.

What is the InChIKey of 2-bromo-N-[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide?

The InChIKey is RQDIULZUWRJJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36BrN5O4/c1-46-33-11-5-4-9-32(33)39-15-17-40(18-16-39)36(45)25-13-14-31(29(20-25)38-35(44)27-7-2-3-8-28(27)37)41-21-24-19-26(23-41)30-10-6-12-34(43)42(30)22-24/h2-14,20,24,26H,15-19,21-23H2,1H3,(H,38,44).

What are the key properties of 2-bromo-N-[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide?

2-bromo-N-[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide has a molecular weight of 682.62 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide is sourced from PubChem (CID 46371111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).