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

C29H22ClF2N5O — CID 98224830

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

(9R)-9-(3-chlorophenyl)-N-(2,4-difluorophenyl)-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 98224830) has the molecular formula C29H22ClF2N5O and a molecular weight of 529.98 g/mol. Its IUPAC name is (9R)-9-(3-chlorophenyl)-N-(2,4-difluorophenyl)-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: (9R)-9-(3-chlorophenyl)-N-(2,4-difluorophenyl)-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: 98224830
• Molecular Formula: C29H22ClF2N5O
• Molecular Weight: 529.98 g/mol
• Exact Mass: 529.15
• IUPAC Name: (9R)-9-(3-chlorophenyl)-N-(2,4-difluorophenyl)-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)Nc1ccc(F)cc1F)[C@H](c1cccc(Cl)c1)c1cccn1-2
• InChI: InChI=1S/C29H22ClF2N5O/c1-18-23-17-36(29(38)33-25-13-12-21(31)16-24(25)32)27(19-7-5-8-20(30)15-19)26-11-6-14-35(26)28(23)37(34-18)22-9-3-2-4-10-22/h2-16,27H,17H2,1H3,(H,33,38)/t27-/m1/s1
• InChIKey: QRZDNFBRUKJZTB-HHHXNRCGSA-N
• XLogP: 7.04
• 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	529.98
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (9R)-9-(3-chlorophenyl)-N-(2,4-difluorophenyl)-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 (9R)-9-(3-chlorophenyl)-N-(2,4-difluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 98224830) is (9R)-9-(3-chlorophenyl)-N-(2,4-difluorophenyl)-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 (9R)-9-(3-chlorophenyl)-N-(2,4-difluorophenyl)-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 (9R)-9-(3-chlorophenyl)-N-(2,4-difluorophenyl)-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)Nc1ccc(F)cc1F)[C@H](c1cccc(Cl)c1)c1cccn1-2.

What is the InChIKey of (9R)-9-(3-chlorophenyl)-N-(2,4-difluorophenyl)-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 QRZDNFBRUKJZTB-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H22ClF2N5O/c1-18-23-17-36(29(38)33-25-13-12-21(31)16-24(25)32)27(19-7-5-8-20(30)15-19)26-11-6-14-35(26)28(23)37(34-18)22-9-3-2-4-10-22/h2-16,27H,17H2,1H3,(H,33,38)/t27-/m1/s1.

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

(9R)-9-(3-chlorophenyl)-N-(2,4-difluorophenyl)-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 529.98 g/mol, XLogP of 7.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-9-(3-chlorophenyl)-N-(2,4-difluorophenyl)-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 98224830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).