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

C31H28FN5O — CID 92873924

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

(9R)-5-ethyl-9-(4-fluorophenyl)-N-(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (PubChem CID 92873924) has the molecular formula C31H28FN5O and a molecular weight of 505.60 g/mol. Its IUPAC name is (9R)-5-ethyl-9-(4-fluorophenyl)-N-(4-methylphenyl)-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)-5-ethyl-9-(4-fluorophenyl)-N-(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• PubChem CID: 92873924
• Molecular Formula: C31H28FN5O
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.23
• IUPAC Name: (9R)-5-ethyl-9-(4-fluorophenyl)-N-(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• SMILES: CCc1nn(-c2ccccc2)c2c1CN(C(=O)Nc1ccc(C)cc1)[C@H](c1ccc(F)cc1)c1cccn1-2
• InChI: InChI=1S/C31H28FN5O/c1-3-27-26-20-36(31(38)33-24-17-11-21(2)12-18-24)29(22-13-15-23(32)16-14-22)28-10-7-19-35(28)30(26)37(34-27)25-8-5-4-6-9-25/h4-19,29H,3,20H2,1-2H3,(H,33,38)/t29-/m1/s1
• InChIKey: GJOHJBDQXLJYII-GDLZYMKVSA-N
• XLogP: 6.81
• TPSA: 55.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (9R)-5-ethyl-9-(4-fluorophenyl)-N-(4-methylphenyl)-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)-5-ethyl-9-(4-fluorophenyl)-N-(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 92873924) is (9R)-5-ethyl-9-(4-fluorophenyl)-N-(4-methylphenyl)-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)-5-ethyl-9-(4-fluorophenyl)-N-(4-methylphenyl)-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)-5-ethyl-9-(4-fluorophenyl)-N-(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is CCc1nn(-c2ccccc2)c2c1CN(C(=O)Nc1ccc(C)cc1)[C@H](c1ccc(F)cc1)c1cccn1-2.

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

The InChIKey is GJOHJBDQXLJYII-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H28FN5O/c1-3-27-26-20-36(31(38)33-24-17-11-21(2)12-18-24)29(22-13-15-23(32)16-14-22)28-10-7-19-35(28)30(26)37(34-27)25-8-5-4-6-9-25/h4-19,29H,3,20H2,1-2H3,(H,33,38)/t29-/m1/s1.

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

(9R)-5-ethyl-9-(4-fluorophenyl)-N-(4-methylphenyl)-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 6.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-5-ethyl-9-(4-fluorophenyl)-N-(4-methylphenyl)-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 92873924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).