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

C32H30FN5O — CID 92874207

About (9S)-N-(2-fluorophenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-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-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (PubChem CID 92874207) has the molecular formula C32H30FN5O and a molecular weight of 519.62 g/mol. Its IUPAC name is (9S)-N-(2-fluorophenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-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-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• PubChem CID: 92874207
• Molecular Formula: C32H30FN5O
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.24
• IUPAC Name: (9S)-N-(2-fluorophenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-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)Nc1ccccc1F)[C@@H](c1ccc(C(C)C)cc1)c1cccn1-2
• InChI: InChI=1S/C32H30FN5O/c1-21(2)23-15-17-24(18-16-23)30-29-14-9-19-36(29)31-26(22(3)35-38(31)25-10-5-4-6-11-25)20-37(30)32(39)34-28-13-8-7-12-27(28)33/h4-19,21,30H,20H2,1-3H3,(H,34,39)/t30-/m0/s1
• InChIKey: QELDCZFDMJJDQI-PMERELPUSA-N
• XLogP: 7.37
• 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	519.62
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (9S)-N-(2-fluorophenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-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-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 92874207) is (9S)-N-(2-fluorophenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-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-3-phenyl-9-(4-propan-2-ylphenyl)-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-3-phenyl-9-(4-propan-2-ylphenyl)-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)Nc1ccccc1F)[C@@H](c1ccc(C(C)C)cc1)c1cccn1-2.

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

The InChIKey is QELDCZFDMJJDQI-PMERELPUSA-N. The full InChI is InChI=1S/C32H30FN5O/c1-21(2)23-15-17-24(18-16-23)30-29-14-9-19-36(29)31-26(22(3)35-38(31)25-10-5-4-6-11-25)20-37(30)32(39)34-28-13-8-7-12-27(28)33/h4-19,21,30H,20H2,1-3H3,(H,34,39)/t30-/m0/s1.

What are the key properties of (9S)-N-(2-fluorophenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-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-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide has a molecular weight of 519.62 g/mol, XLogP of 7.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-(2-fluorophenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is sourced from PubChem (CID 92874207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).