2-bromo-N-[5-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide

C37H38BrN5O3 — CID 124775499

About 2-bromo-N-[5-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide

2-bromo-N-[5-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide (PubChem CID 124775499) has the molecular formula C37H38BrN5O3 and a molecular weight of 680.65 g/mol. Its IUPAC name is 2-bromo-N-[5-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-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-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide
• PubChem CID: 124775499
• Molecular Formula: C37H38BrN5O3
• Molecular Weight: 680.65 g/mol
• Exact Mass: 679.22
• IUPAC Name: 2-bromo-N-[5-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide
• SMILES: Cc1cccc(N2CCN(C(=O)c3ccc(N4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)c(NC(=O)c4ccccc4Br)c3)C[C@H]2C)c1
• InChI: InChI=1S/C37H38BrN5O3/c1-24-7-5-8-29(17-24)42-16-15-40(20-25(42)2)37(46)27-13-14-34(32(19-27)39-36(45)30-9-3-4-10-31(30)38)41-21-26-18-28(23-41)33-11-6-12-35(44)43(33)22-26/h3-14,17,19,25-26,28H,15-16,18,20-23H2,1-2H3,(H,39,45)/t25-,26-,28+/m1/s1
• InChIKey: KNMXUONSLYXJSY-GTNKKZTPSA-N
• XLogP: 6.15
• TPSA: 77.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.65
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[5-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-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-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide (CID 124775499) is 2-bromo-N-[5-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-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-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-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-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide is Cc1cccc(N2CCN(C(=O)c3ccc(N4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)c(NC(=O)c4ccccc4Br)c3)C[C@H]2C)c1.

What is the InChIKey of 2-bromo-N-[5-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide?

The InChIKey is KNMXUONSLYXJSY-GTNKKZTPSA-N. The full InChI is InChI=1S/C37H38BrN5O3/c1-24-7-5-8-29(17-24)42-16-15-40(20-25(42)2)37(46)27-13-14-34(32(19-27)39-36(45)30-9-3-4-10-31(30)38)41-21-26-18-28(23-41)33-11-6-12-35(44)43(33)22-26/h3-14,17,19,25-26,28H,15-16,18,20-23H2,1-2H3,(H,39,45)/t25-,26-,28+/m1/s1.

What are the key properties of 2-bromo-N-[5-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide?

2-bromo-N-[5-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide has a molecular weight of 680.65 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[5-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide is sourced from PubChem (CID 124775499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).