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

C29H23ClFN5O — CID 92873907

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

(9S)-9-(4-chlorophenyl)-N-(3-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 92873907) has the molecular formula C29H23ClFN5O and a molecular weight of 511.99 g/mol. Its IUPAC name is (9S)-9-(4-chlorophenyl)-N-(3-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: (9S)-9-(4-chlorophenyl)-N-(3-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: 92873907
• Molecular Formula: C29H23ClFN5O
• Molecular Weight: 511.99 g/mol
• Exact Mass: 511.16
• IUPAC Name: (9S)-9-(4-chlorophenyl)-N-(3-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: Cc1nn(-c2ccccc2)c2c1CN(C(=O)Nc1cccc(F)c1)[C@@H](c1ccc(Cl)cc1)c1cccn1-2
• InChI: InChI=1S/C29H23ClFN5O/c1-19-25-18-35(29(37)32-23-8-5-7-22(31)17-23)27(20-12-14-21(30)15-13-20)26-11-6-16-34(26)28(25)36(33-19)24-9-3-2-4-10-24/h2-17,27H,18H2,1H3,(H,32,37)/t27-/m0/s1
• InChIKey: PUYBMWRPKIRBAW-MHZLTWQESA-N
• XLogP: 6.90
• TPSA: 55.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.99
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(4-chlorophenyl)-N-(3-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 (9S)-9-(4-chlorophenyl)-N-(3-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 92873907) is (9S)-9-(4-chlorophenyl)-N-(3-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 (9S)-9-(4-chlorophenyl)-N-(3-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 (9S)-9-(4-chlorophenyl)-N-(3-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 Cc1nn(-c2ccccc2)c2c1CN(C(=O)Nc1cccc(F)c1)[C@@H](c1ccc(Cl)cc1)c1cccn1-2.

What is the InChIKey of (9S)-9-(4-chlorophenyl)-N-(3-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 PUYBMWRPKIRBAW-MHZLTWQESA-N. The full InChI is InChI=1S/C29H23ClFN5O/c1-19-25-18-35(29(37)32-23-8-5-7-22(31)17-23)27(20-12-14-21(30)15-13-20)26-11-6-16-34(26)28(25)36(33-19)24-9-3-2-4-10-24/h2-17,27H,18H2,1H3,(H,32,37)/t27-/m0/s1.

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

(9S)-9-(4-chlorophenyl)-N-(3-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 511.99 g/mol, XLogP of 6.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-9-(4-chlorophenyl)-N-(3-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 92873907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).