2-bromo-N-[(Z)-1-(3,4-dimethoxyphenyl)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]benzamide

C29H28BrN3O5 — CID 94248166

About 2-bromo-N-[(Z)-1-(3,4-dimethoxyphenyl)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]benzamide

2-bromo-N-[(Z)-1-(3,4-dimethoxyphenyl)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]benzamide (PubChem CID 94248166) has the molecular formula C29H28BrN3O5 and a molecular weight of 578.46 g/mol. Its IUPAC name is 2-bromo-N-[(Z)-1-(3,4-dimethoxyphenyl)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-bromo-N-[(Z)-1-(3,4-dimethoxyphenyl)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]benzamide
• PubChem CID: 94248166
• Molecular Formula: C29H28BrN3O5
• Molecular Weight: 578.46 g/mol
• Exact Mass: 577.12
• IUPAC Name: 2-bromo-N-[(Z)-1-(3,4-dimethoxyphenyl)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]benzamide
• SMILES: COc1ccc(/C=C(\NC(=O)c2ccccc2Br)C(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1OC
• InChI: InChI=1S/C29H28BrN3O5/c1-37-25-11-10-18(14-26(25)38-2)13-23(31-28(35)21-6-3-4-7-22(21)30)29(36)32-15-19-12-20(17-32)24-8-5-9-27(34)33(24)16-19/h3-11,13-14,19-20H,12,15-17H2,1-2H3,(H,31,35)/b23-13-/t19-,20+/m1/s1
• InChIKey: QPPVLYWEAKFUHG-CHFVUIEWSA-N
• XLogP: 4.04
• TPSA: 89.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.46
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(Z)-1-(3,4-dimethoxyphenyl)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]benzamide?

The IUPAC name of 2-bromo-N-[(Z)-1-(3,4-dimethoxyphenyl)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]benzamide (CID 94248166) is 2-bromo-N-[(Z)-1-(3,4-dimethoxyphenyl)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]benzamide.

What is the SMILES notation for 2-bromo-N-[(Z)-1-(3,4-dimethoxyphenyl)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]benzamide?

The canonical SMILES for 2-bromo-N-[(Z)-1-(3,4-dimethoxyphenyl)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]benzamide is COc1ccc(/C=C(\NC(=O)c2ccccc2Br)C(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1OC.

What is the InChIKey of 2-bromo-N-[(Z)-1-(3,4-dimethoxyphenyl)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]benzamide?

The InChIKey is QPPVLYWEAKFUHG-CHFVUIEWSA-N. The full InChI is InChI=1S/C29H28BrN3O5/c1-37-25-11-10-18(14-26(25)38-2)13-23(31-28(35)21-6-3-4-7-22(21)30)29(36)32-15-19-12-20(17-32)24-8-5-9-27(34)33(24)16-19/h3-11,13-14,19-20H,12,15-17H2,1-2H3,(H,31,35)/b23-13-/t19-,20+/m1/s1.

What are the key properties of 2-bromo-N-[(Z)-1-(3,4-dimethoxyphenyl)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]benzamide?

2-bromo-N-[(Z)-1-(3,4-dimethoxyphenyl)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]benzamide has a molecular weight of 578.46 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[(Z)-1-(3,4-dimethoxyphenyl)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 94248166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).