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

C30H26FN5OS — CID 92874009

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

(9S)-N-(2-fluorophenyl)-5-methyl-9-(4-methylsulfanylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (PubChem CID 92874009) has the molecular formula C30H26FN5OS and a molecular weight of 523.64 g/mol. Its IUPAC name is (9S)-N-(2-fluorophenyl)-5-methyl-9-(4-methylsulfanylphenyl)-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: (9S)-N-(2-fluorophenyl)-5-methyl-9-(4-methylsulfanylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• PubChem CID: 92874009
• Molecular Formula: C30H26FN5OS
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.18
• IUPAC Name: (9S)-N-(2-fluorophenyl)-5-methyl-9-(4-methylsulfanylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• SMILES: CSc1ccc([C@H]2c3cccn3-c3c(c(C)nn3-c3ccccc3)CN2C(=O)Nc2ccccc2F)cc1
• InChI: InChI=1S/C30H26FN5OS/c1-20-24-19-35(30(37)32-26-12-7-6-11-25(26)31)28(21-14-16-23(38-2)17-15-21)27-13-8-18-34(27)29(24)36(33-20)22-9-4-3-5-10-22/h3-18,28H,19H2,1-2H3,(H,32,37)/t28-/m0/s1
• InChIKey: CHGVPFVKQVQHBQ-NDEPHWFRSA-N
• XLogP: 6.97
• TPSA: 55.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (9S)-N-(2-fluorophenyl)-5-methyl-9-(4-methylsulfanylphenyl)-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 (9S)-N-(2-fluorophenyl)-5-methyl-9-(4-methylsulfanylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 92874009) is (9S)-N-(2-fluorophenyl)-5-methyl-9-(4-methylsulfanylphenyl)-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 (9S)-N-(2-fluorophenyl)-5-methyl-9-(4-methylsulfanylphenyl)-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 (9S)-N-(2-fluorophenyl)-5-methyl-9-(4-methylsulfanylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is CSc1ccc([C@H]2c3cccn3-c3c(c(C)nn3-c3ccccc3)CN2C(=O)Nc2ccccc2F)cc1.

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

The InChIKey is CHGVPFVKQVQHBQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H26FN5OS/c1-20-24-19-35(30(37)32-26-12-7-6-11-25(26)31)28(21-14-16-23(38-2)17-15-21)27-13-8-18-34(27)29(24)36(33-20)22-9-4-3-5-10-22/h3-18,28H,19H2,1-2H3,(H,32,37)/t28-/m0/s1.

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

(9S)-N-(2-fluorophenyl)-5-methyl-9-(4-methylsulfanylphenyl)-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 523.64 g/mol, XLogP of 6.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-(2-fluorophenyl)-5-methyl-9-(4-methylsulfanylphenyl)-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 92874009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).