5-bromo-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]furan-2-carboxamide

C34H31BrN4O4 — CID 126479302

About 5-bromo-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]furan-2-carboxamide

5-bromo-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]furan-2-carboxamide (PubChem CID 126479302) has the molecular formula C34H31BrN4O4 and a molecular weight of 639.55 g/mol. Its IUPAC name is 5-bromo-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]furan-2-carboxamide
• PubChem CID: 126479302
• Molecular Formula: C34H31BrN4O4
• Molecular Weight: 639.55 g/mol
• Exact Mass: 638.15
• IUPAC Name: 5-bromo-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]furan-2-carboxamide
• SMILES: O=C(Nc1cc(C(=O)N2CC=C(c3ccccc3)CC2)ccc1N1CC2CC(C1)c1cccc(=O)n1C2)c1ccc(Br)o1
• InChI: InChI=1S/C34H31BrN4O4/c35-31-12-11-30(43-31)33(41)36-27-18-25(34(42)37-15-13-24(14-16-37)23-5-2-1-3-6-23)9-10-29(27)38-19-22-17-26(21-38)28-7-4-8-32(40)39(28)20-22/h1-13,18,22,26H,14-17,19-21H2,(H,36,41)
• InChIKey: HRKPANCFIQJRGP-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 87.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.55
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]furan-2-carboxamide?

The IUPAC name of 5-bromo-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]furan-2-carboxamide (CID 126479302) is 5-bromo-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]furan-2-carboxamide.

What is the SMILES notation for 5-bromo-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]furan-2-carboxamide?

The canonical SMILES for 5-bromo-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]furan-2-carboxamide is O=C(Nc1cc(C(=O)N2CC=C(c3ccccc3)CC2)ccc1N1CC2CC(C1)c1cccc(=O)n1C2)c1ccc(Br)o1.

What is the InChIKey of 5-bromo-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]furan-2-carboxamide?

The InChIKey is HRKPANCFIQJRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31BrN4O4/c35-31-12-11-30(43-31)33(41)36-27-18-25(34(42)37-15-13-24(14-16-37)23-5-2-1-3-6-23)9-10-29(27)38-19-22-17-26(21-38)28-7-4-8-32(40)39(28)20-22/h1-13,18,22,26H,14-17,19-21H2,(H,36,41).

What are the key properties of 5-bromo-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]furan-2-carboxamide?

5-bromo-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]furan-2-carboxamide has a molecular weight of 639.55 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 126479302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).