4-[12-(4-bromo-3-isocyanobenzoyl)-5-[(4-fluorophenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide

C32H24BrFN6O3 — CID 155655959

About 4-[12-(4-bromo-3-isocyanobenzoyl)-5-[(4-fluorophenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide

4-[12-(4-bromo-3-isocyanobenzoyl)-5-[(4-fluorophenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide (PubChem CID 155655959) has the molecular formula C32H24BrFN6O3 and a molecular weight of 639.49 g/mol. Its IUPAC name is 4-[12-(4-bromo-3-isocyanobenzoyl)-5-[(4-fluorophenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[12-(4-bromo-3-isocyanobenzoyl)-5-[(4-fluorophenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
• PubChem CID: 155655959
• Molecular Formula: C32H24BrFN6O3
• Molecular Weight: 639.49 g/mol
• Exact Mass: 638.11
• IUPAC Name: 4-[12-(4-bromo-3-isocyanobenzoyl)-5-[(4-fluorophenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
• SMILES: [C-]#[N+]c1cc(C(=O)N2CCc3c(n4ncc(Cc5ccc(F)cc5)c4n(-c4ccc(C(=O)NC)cc4)c3=O)C2)ccc1Br
• InChI: InChI=1S/C32H24BrFN6O3/c1-35-27-16-21(7-12-26(27)33)31(42)38-14-13-25-28(18-38)40-30(22(17-37-40)15-19-3-8-23(34)9-4-19)39(32(25)43)24-10-5-20(6-11-24)29(41)36-2/h3-12,16-17H,13-15,18H2,2H3,(H,36,41)
• InChIKey: KYJIYTWFNFYVCR-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 93.07 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	639.49
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[12-(4-bromo-3-isocyanobenzoyl)-5-[(4-fluorophenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?

The IUPAC name of 4-[12-(4-bromo-3-isocyanobenzoyl)-5-[(4-fluorophenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide (CID 155655959) is 4-[12-(4-bromo-3-isocyanobenzoyl)-5-[(4-fluorophenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide.

What is the SMILES notation for 4-[12-(4-bromo-3-isocyanobenzoyl)-5-[(4-fluorophenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?

The canonical SMILES for 4-[12-(4-bromo-3-isocyanobenzoyl)-5-[(4-fluorophenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide is [C-]#[N+]c1cc(C(=O)N2CCc3c(n4ncc(Cc5ccc(F)cc5)c4n(-c4ccc(C(=O)NC)cc4)c3=O)C2)ccc1Br.

What is the InChIKey of 4-[12-(4-bromo-3-isocyanobenzoyl)-5-[(4-fluorophenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?

The InChIKey is KYJIYTWFNFYVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24BrFN6O3/c1-35-27-16-21(7-12-26(27)33)31(42)38-14-13-25-28(18-38)40-30(22(17-37-40)15-19-3-8-23(34)9-4-19)39(32(25)43)24-10-5-20(6-11-24)29(41)36-2/h3-12,16-17H,13-15,18H2,2H3,(H,36,41).

What are the key properties of 4-[12-(4-bromo-3-isocyanobenzoyl)-5-[(4-fluorophenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?

4-[12-(4-bromo-3-isocyanobenzoyl)-5-[(4-fluorophenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide has a molecular weight of 639.49 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[12-(4-bromo-3-isocyanobenzoyl)-5-[(4-fluorophenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide is sourced from PubChem (CID 155655959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).