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

C31H27ClFN5O — CID 98224803

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

(9S)-N-(5-chloro-2-methylphenyl)-5-ethyl-9-(3-fluorophenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (PubChem CID 98224803) has the molecular formula C31H27ClFN5O and a molecular weight of 540.04 g/mol. Its IUPAC name is (9S)-N-(5-chloro-2-methylphenyl)-5-ethyl-9-(3-fluorophenyl)-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-(5-chloro-2-methylphenyl)-5-ethyl-9-(3-fluorophenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• PubChem CID: 98224803
• Molecular Formula: C31H27ClFN5O
• Molecular Weight: 540.04 g/mol
• Exact Mass: 539.19
• IUPAC Name: (9S)-N-(5-chloro-2-methylphenyl)-5-ethyl-9-(3-fluorophenyl)-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)Nc1cc(Cl)ccc1C)[C@@H](c1cccc(F)c1)c1cccn1-2
• InChI: InChI=1S/C31H27ClFN5O/c1-3-26-25-19-37(31(39)34-27-18-22(32)15-14-20(27)2)29(21-9-7-10-23(33)17-21)28-13-8-16-36(28)30(25)38(35-26)24-11-5-4-6-12-24/h4-18,29H,3,19H2,1-2H3,(H,34,39)/t29-/m0/s1
• InChIKey: HJJSEZDLAKWVBD-LJAQVGFWSA-N
• XLogP: 7.46
• TPSA: 55.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.04
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (9S)-N-(5-chloro-2-methylphenyl)-5-ethyl-9-(3-fluorophenyl)-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-(5-chloro-2-methylphenyl)-5-ethyl-9-(3-fluorophenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 98224803) is (9S)-N-(5-chloro-2-methylphenyl)-5-ethyl-9-(3-fluorophenyl)-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-(5-chloro-2-methylphenyl)-5-ethyl-9-(3-fluorophenyl)-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-(5-chloro-2-methylphenyl)-5-ethyl-9-(3-fluorophenyl)-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)Nc1cc(Cl)ccc1C)[C@@H](c1cccc(F)c1)c1cccn1-2.

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

The InChIKey is HJJSEZDLAKWVBD-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H27ClFN5O/c1-3-26-25-19-37(31(39)34-27-18-22(32)15-14-20(27)2)29(21-9-7-10-23(33)17-21)28-13-8-16-36(28)30(25)38(35-26)24-11-5-4-6-12-24/h4-18,29H,3,19H2,1-2H3,(H,34,39)/t29-/m0/s1.

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

(9S)-N-(5-chloro-2-methylphenyl)-5-ethyl-9-(3-fluorophenyl)-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 540.04 g/mol, XLogP of 7.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-(5-chloro-2-methylphenyl)-5-ethyl-9-(3-fluorophenyl)-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 98224803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).