5-bromo-N-(3,4-dichlorophenyl)-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide

C17H14BrCl2N3O — CID 168862534

About 5-bromo-N-(3,4-dichlorophenyl)-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide

5-bromo-N-(3,4-dichlorophenyl)-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide (PubChem CID 168862534) has the molecular formula C17H14BrCl2N3O and a molecular weight of 427.13 g/mol. Its IUPAC name is 5-bromo-N-(3,4-dichlorophenyl)-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-(3,4-dichlorophenyl)-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
• PubChem CID: 168862534
• Molecular Formula: C17H14BrCl2N3O
• Molecular Weight: 427.13 g/mol
• Exact Mass: 424.97
• IUPAC Name: 5-bromo-N-(3,4-dichlorophenyl)-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
• SMILES: O=C(Nc1ccc(Cl)c(Cl)c1)N1C2CCC1c1cnc(Br)cc1C2
• InChI: InChI=1S/C17H14BrCl2N3O/c18-16-6-9-5-11-2-4-15(12(9)8-21-16)23(11)17(24)22-10-1-3-13(19)14(20)7-10/h1,3,6-8,11,15H,2,4-5H2,(H,22,24)
• InChIKey: FQIJMLLIWLTKJH-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.13
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3,4-dichlorophenyl)-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide?

The IUPAC name of 5-bromo-N-(3,4-dichlorophenyl)-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide (CID 168862534) is 5-bromo-N-(3,4-dichlorophenyl)-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide.

What is the SMILES notation for 5-bromo-N-(3,4-dichlorophenyl)-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide?

The canonical SMILES for 5-bromo-N-(3,4-dichlorophenyl)-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide is O=C(Nc1ccc(Cl)c(Cl)c1)N1C2CCC1c1cnc(Br)cc1C2.

What is the InChIKey of 5-bromo-N-(3,4-dichlorophenyl)-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide?

The InChIKey is FQIJMLLIWLTKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrCl2N3O/c18-16-6-9-5-11-2-4-15(12(9)8-21-16)23(11)17(24)22-10-1-3-13(19)14(20)7-10/h1,3,6-8,11,15H,2,4-5H2,(H,22,24).

What are the key properties of 5-bromo-N-(3,4-dichlorophenyl)-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide?

5-bromo-N-(3,4-dichlorophenyl)-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide has a molecular weight of 427.13 g/mol, XLogP of 5.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-(3,4-dichlorophenyl)-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide is sourced from PubChem (CID 168862534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).