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

C32H30FN5O — CID 46348062

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

5-ethyl-9-(4-fluorophenyl)-3-phenyl-N-(2-phenylethyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (PubChem CID 46348062) has the molecular formula C32H30FN5O and a molecular weight of 519.62 g/mol. Its IUPAC name is 5-ethyl-9-(4-fluorophenyl)-3-phenyl-N-(2-phenylethyl)-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-9-(4-fluorophenyl)-3-phenyl-N-(2-phenylethyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• PubChem CID: 46348062
• Molecular Formula: C32H30FN5O
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.24
• IUPAC Name: 5-ethyl-9-(4-fluorophenyl)-3-phenyl-N-(2-phenylethyl)-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)NCCc1ccccc1)C(c1ccc(F)cc1)c1cccn1-2
• InChI: InChI=1S/C32H30FN5O/c1-2-28-27-22-37(32(39)34-20-19-23-10-5-3-6-11-23)30(24-15-17-25(33)18-16-24)29-14-9-21-36(29)31(27)38(35-28)26-12-7-4-8-13-26/h3-18,21,30H,2,19-20,22H2,1H3,(H,34,39)
• InChIKey: NAQNVEGJIKFZME-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 55.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-9-(4-fluorophenyl)-3-phenyl-N-(2-phenylethyl)-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-9-(4-fluorophenyl)-3-phenyl-N-(2-phenylethyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 46348062) is 5-ethyl-9-(4-fluorophenyl)-3-phenyl-N-(2-phenylethyl)-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-9-(4-fluorophenyl)-3-phenyl-N-(2-phenylethyl)-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-9-(4-fluorophenyl)-3-phenyl-N-(2-phenylethyl)-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)NCCc1ccccc1)C(c1ccc(F)cc1)c1cccn1-2.

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

The InChIKey is NAQNVEGJIKFZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN5O/c1-2-28-27-22-37(32(39)34-20-19-23-10-5-3-6-11-23)30(24-15-17-25(33)18-16-24)29-14-9-21-36(29)31(27)38(35-28)26-12-7-4-8-13-26/h3-18,21,30H,2,19-20,22H2,1H3,(H,34,39).

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

5-ethyl-9-(4-fluorophenyl)-3-phenyl-N-(2-phenylethyl)-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 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-9-(4-fluorophenyl)-3-phenyl-N-(2-phenylethyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is sourced from PubChem (CID 46348062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).