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

C29H32FN5O — CID 92874516

About (9R)-5-ethyl-9-(3-fluorophenyl)-N-(3-methylbutyl)-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-(3-fluorophenyl)-N-(3-methylbutyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (PubChem CID 92874516) has the molecular formula C29H32FN5O and a molecular weight of 485.61 g/mol. Its IUPAC name is (9R)-5-ethyl-9-(3-fluorophenyl)-N-(3-methylbutyl)-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-(3-fluorophenyl)-N-(3-methylbutyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• PubChem CID: 92874516
• Molecular Formula: C29H32FN5O
• Molecular Weight: 485.61 g/mol
• Exact Mass: 485.26
• IUPAC Name: (9R)-5-ethyl-9-(3-fluorophenyl)-N-(3-methylbutyl)-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)NCCC(C)C)[C@H](c1cccc(F)c1)c1cccn1-2
• InChI: InChI=1S/C29H32FN5O/c1-4-25-24-19-34(29(36)31-16-15-20(2)3)27(21-10-8-11-22(30)18-21)26-14-9-17-33(26)28(24)35(32-25)23-12-6-5-7-13-23/h5-14,17-18,20,27H,4,15-16,19H2,1-3H3,(H,31,36)/t27-/m1/s1
• InChIKey: ITPRWFYTPDHTKT-HHHXNRCGSA-N
• XLogP: 6.03
• TPSA: 55.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.61
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (9R)-5-ethyl-9-(3-fluorophenyl)-N-(3-methylbutyl)-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-(3-fluorophenyl)-N-(3-methylbutyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 92874516) is (9R)-5-ethyl-9-(3-fluorophenyl)-N-(3-methylbutyl)-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-(3-fluorophenyl)-N-(3-methylbutyl)-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-(3-fluorophenyl)-N-(3-methylbutyl)-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)NCCC(C)C)[C@H](c1cccc(F)c1)c1cccn1-2.

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

The InChIKey is ITPRWFYTPDHTKT-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H32FN5O/c1-4-25-24-19-34(29(36)31-16-15-20(2)3)27(21-10-8-11-22(30)18-21)26-14-9-17-33(26)28(24)35(32-25)23-12-6-5-7-13-23/h5-14,17-18,20,27H,4,15-16,19H2,1-3H3,(H,31,36)/t27-/m1/s1.

What are the key properties of (9R)-5-ethyl-9-(3-fluorophenyl)-N-(3-methylbutyl)-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-(3-fluorophenyl)-N-(3-methylbutyl)-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 485.61 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-5-ethyl-9-(3-fluorophenyl)-N-(3-methylbutyl)-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 92874516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).