(9R)-N-(2,4-difluorophenyl)-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

C30H24F3N5O — CID 98330797

About (9R)-N-(2,4-difluorophenyl)-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

(9R)-N-(2,4-difluorophenyl)-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 98330797) has the molecular formula C30H24F3N5O and a molecular weight of 527.55 g/mol. Its IUPAC name is (9R)-N-(2,4-difluorophenyl)-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: (9R)-N-(2,4-difluorophenyl)-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: 98330797
• Molecular Formula: C30H24F3N5O
• Molecular Weight: 527.55 g/mol
• Exact Mass: 527.19
• IUPAC Name: (9R)-N-(2,4-difluorophenyl)-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)Nc1ccc(F)cc1F)[C@H](c1cccc(F)c1)c1cccn1-2
• InChI: InChI=1S/C30H24F3N5O/c1-2-25-23-18-37(30(39)34-26-14-13-21(32)17-24(26)33)28(19-8-6-9-20(31)16-19)27-12-7-15-36(27)29(23)38(35-25)22-10-4-3-5-11-22/h3-17,28H,2,18H2,1H3,(H,34,39)/t28-/m1/s1
• InChIKey: DCZGIWGLWZXCIX-MUUNZHRXSA-N
• XLogP: 6.78
• 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	527.55
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (9R)-N-(2,4-difluorophenyl)-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 (9R)-N-(2,4-difluorophenyl)-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 98330797) is (9R)-N-(2,4-difluorophenyl)-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 (9R)-N-(2,4-difluorophenyl)-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 (9R)-N-(2,4-difluorophenyl)-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)Nc1ccc(F)cc1F)[C@H](c1cccc(F)c1)c1cccn1-2.

What is the InChIKey of (9R)-N-(2,4-difluorophenyl)-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 DCZGIWGLWZXCIX-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H24F3N5O/c1-2-25-23-18-37(30(39)34-26-14-13-21(32)17-24(26)33)28(19-8-6-9-20(31)16-19)27-12-7-15-36(27)29(23)38(35-25)22-10-4-3-5-11-22/h3-17,28H,2,18H2,1H3,(H,34,39)/t28-/m1/s1.

What are the key properties of (9R)-N-(2,4-difluorophenyl)-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?

(9R)-N-(2,4-difluorophenyl)-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 527.55 g/mol, XLogP of 6.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-N-(2,4-difluorophenyl)-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 98330797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).