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

C30H25F2N5O — CID 46348054

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

5-ethyl-N-(2-fluorophenyl)-9-(4-fluorophenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (PubChem CID 46348054) has the molecular formula C30H25F2N5O and a molecular weight of 509.56 g/mol. Its IUPAC name is 5-ethyl-N-(2-fluorophenyl)-9-(4-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: 5-ethyl-N-(2-fluorophenyl)-9-(4-fluorophenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• PubChem CID: 46348054
• Molecular Formula: C30H25F2N5O
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.20
• IUPAC Name: 5-ethyl-N-(2-fluorophenyl)-9-(4-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)Nc1ccccc1F)C(c1ccc(F)cc1)c1cccn1-2
• InChI: InChI=1S/C30H25F2N5O/c1-2-25-23-19-36(30(38)33-26-12-7-6-11-24(26)32)28(20-14-16-21(31)17-15-20)27-13-8-18-35(27)29(23)37(34-25)22-9-4-3-5-10-22/h3-18,28H,2,19H2,1H3,(H,33,38)
• InChIKey: MFXFXHIWKVASSE-UHFFFAOYSA-N
• XLogP: 6.64
• 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	509.56
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-(2-fluorophenyl)-9-(4-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 5-ethyl-N-(2-fluorophenyl)-9-(4-fluorophenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 46348054) is 5-ethyl-N-(2-fluorophenyl)-9-(4-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 5-ethyl-N-(2-fluorophenyl)-9-(4-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 5-ethyl-N-(2-fluorophenyl)-9-(4-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)Nc1ccccc1F)C(c1ccc(F)cc1)c1cccn1-2.

What is the InChIKey of 5-ethyl-N-(2-fluorophenyl)-9-(4-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 MFXFXHIWKVASSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F2N5O/c1-2-25-23-19-36(30(38)33-26-12-7-6-11-24(26)32)28(20-14-16-21(31)17-15-20)27-13-8-18-35(27)29(23)37(34-25)22-9-4-3-5-10-22/h3-18,28H,2,19H2,1H3,(H,33,38).

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

5-ethyl-N-(2-fluorophenyl)-9-(4-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 509.56 g/mol, XLogP of 6.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-N-(2-fluorophenyl)-9-(4-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 46348054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).