N-(2,3-dimethylphenyl)-9-(4-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide

C31H28FN5O — CID 46348074

About N-(2,3-dimethylphenyl)-9-(4-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide

N-(2,3-dimethylphenyl)-9-(4-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (PubChem CID 46348074) has the molecular formula C31H28FN5O and a molecular weight of 505.60 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-9-(4-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide.

Molecular Properties

• Compound Name: N-(2,3-dimethylphenyl)-9-(4-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• PubChem CID: 46348074
• Molecular Formula: C31H28FN5O
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.23
• IUPAC Name: N-(2,3-dimethylphenyl)-9-(4-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• SMILES: Cc1cccc(NC(=O)N2Cc3c(C)nn(-c4ccccc4)c3-n3cccc3C2c2ccc(F)cc2)c1C
• InChI: InChI=1S/C31H28FN5O/c1-20-9-7-12-27(21(20)2)33-31(38)36-19-26-22(3)34-37(25-10-5-4-6-11-25)30(26)35-18-8-13-28(35)29(36)23-14-16-24(32)17-15-23/h4-18,29H,19H2,1-3H3,(H,33,38)
• InChIKey: FWQCQIQOLBZGFI-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 55.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-9-(4-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?

The IUPAC name of N-(2,3-dimethylphenyl)-9-(4-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 46348074) is N-(2,3-dimethylphenyl)-9-(4-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide.

What is the SMILES notation for N-(2,3-dimethylphenyl)-9-(4-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?

The canonical SMILES for N-(2,3-dimethylphenyl)-9-(4-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is Cc1cccc(NC(=O)N2Cc3c(C)nn(-c4ccccc4)c3-n3cccc3C2c2ccc(F)cc2)c1C.

What is the InChIKey of N-(2,3-dimethylphenyl)-9-(4-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?

The InChIKey is FWQCQIQOLBZGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN5O/c1-20-9-7-12-27(21(20)2)33-31(38)36-19-26-22(3)34-37(25-10-5-4-6-11-25)30(26)35-18-8-13-28(35)29(36)23-14-16-24(32)17-15-23/h4-18,29H,19H2,1-3H3,(H,33,38).

What are the key properties of N-(2,3-dimethylphenyl)-9-(4-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?

N-(2,3-dimethylphenyl)-9-(4-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide has a molecular weight of 505.60 g/mol, XLogP of 6.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dimethylphenyl)-9-(4-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is sourced from PubChem (CID 46348074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).