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

C33H26BrFN6O4 — CID 155655963

About 4-[12-(4-bromo-3-isocyanobenzoyl)-5-[(2-fluoro-4-methoxyphenyl)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-[(2-fluoro-4-methoxyphenyl)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 155655963) has the molecular formula C33H26BrFN6O4 and a molecular weight of 669.51 g/mol. Its IUPAC name is 4-[12-(4-bromo-3-isocyanobenzoyl)-5-[(2-fluoro-4-methoxyphenyl)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-[(2-fluoro-4-methoxyphenyl)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: 155655963
• Molecular Formula: C33H26BrFN6O4
• Molecular Weight: 669.51 g/mol
• Exact Mass: 668.12
• IUPAC Name: 4-[12-(4-bromo-3-isocyanobenzoyl)-5-[(2-fluoro-4-methoxyphenyl)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(OC)cc5F)c4n(-c4ccc(C(=O)NC)cc4)c3=O)C2)ccc1Br
• InChI: InChI=1S/C33H26BrFN6O4/c1-36-28-15-21(7-11-26(28)34)32(43)39-13-12-25-29(18-39)41-31(22(17-38-41)14-20-6-10-24(45-3)16-27(20)35)40(33(25)44)23-8-4-19(5-9-23)30(42)37-2/h4-11,15-17H,12-14,18H2,2-3H3,(H,37,42)
• InChIKey: VMXKAIIONLIVEZ-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 102.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.51
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(2-fluoro-4-methoxyphenyl)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-[(2-fluoro-4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide (CID 155655963) is 4-[12-(4-bromo-3-isocyanobenzoyl)-5-[(2-fluoro-4-methoxyphenyl)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-[(2-fluoro-4-methoxyphenyl)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-[(2-fluoro-4-methoxyphenyl)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(OC)cc5F)c4n(-c4ccc(C(=O)NC)cc4)c3=O)C2)ccc1Br.

What is the InChIKey of 4-[12-(4-bromo-3-isocyanobenzoyl)-5-[(2-fluoro-4-methoxyphenyl)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 VMXKAIIONLIVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26BrFN6O4/c1-36-28-15-21(7-11-26(28)34)32(43)39-13-12-25-29(18-39)41-31(22(17-38-41)14-20-6-10-24(45-3)16-27(20)35)40(33(25)44)23-8-4-19(5-9-23)30(42)37-2/h4-11,15-17H,12-14,18H2,2-3H3,(H,37,42).

What are the key properties of 4-[12-(4-bromo-3-isocyanobenzoyl)-5-[(2-fluoro-4-methoxyphenyl)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-[(2-fluoro-4-methoxyphenyl)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 669.51 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[12-(4-bromo-3-isocyanobenzoyl)-5-[(2-fluoro-4-methoxyphenyl)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 155655963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).