5-bromo-N-[5-[(2-methoxyphenyl)methylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]furan-2-carboxamide

C31H29BrN4O5 — CID 15995915

About 5-bromo-N-[5-[(2-methoxyphenyl)methylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]furan-2-carboxamide

5-bromo-N-[5-[(2-methoxyphenyl)methylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]furan-2-carboxamide (PubChem CID 15995915) has the molecular formula C31H29BrN4O5 and a molecular weight of 617.50 g/mol. Its IUPAC name is 5-bromo-N-[5-[(2-methoxyphenyl)methylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[5-[(2-methoxyphenyl)methylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]furan-2-carboxamide
• PubChem CID: 15995915
• Molecular Formula: C31H29BrN4O5
• Molecular Weight: 617.50 g/mol
• Exact Mass: 616.13
• IUPAC Name: 5-bromo-N-[5-[(2-methoxyphenyl)methylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]furan-2-carboxamide
• SMILES: COc1ccccc1CNC(=O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=O)c2ccc(Br)o2)c1
• InChI: InChI=1S/C31H29BrN4O5/c1-40-26-7-3-2-5-21(26)15-33-30(38)20-9-10-25(23(14-20)34-31(39)27-11-12-28(32)41-27)35-16-19-13-22(18-35)24-6-4-8-29(37)36(24)17-19/h2-12,14,19,22H,13,15-18H2,1H3,(H,33,38)(H,34,39)
• InChIKey: ZHLUXVZBWVSLQT-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 105.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.50
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-bromo-N-[5-[(2-methoxyphenyl)methylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]furan-2-carboxamide (CID 15995915) is 5-bromo-N-[5-[(2-methoxyphenyl)methylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]furan-2-carboxamide.

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

The canonical SMILES for 5-bromo-N-[5-[(2-methoxyphenyl)methylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]furan-2-carboxamide is COc1ccccc1CNC(=O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=O)c2ccc(Br)o2)c1.

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

The InChIKey is ZHLUXVZBWVSLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29BrN4O5/c1-40-26-7-3-2-5-21(26)15-33-30(38)20-9-10-25(23(14-20)34-31(39)27-11-12-28(32)41-27)35-16-19-13-22(18-35)24-6-4-8-29(37)36(24)17-19/h2-12,14,19,22H,13,15-18H2,1H3,(H,33,38)(H,34,39).

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

5-bromo-N-[5-[(2-methoxyphenyl)methylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]furan-2-carboxamide has a molecular weight of 617.50 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[5-[(2-methoxyphenyl)methylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 15995915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).