(9R)-N-(4-ethoxyphenyl)-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

C32H30FN5O2 — CID 98224867

About (9R)-N-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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 98224867) has the molecular formula C32H30FN5O2 and a molecular weight of 535.62 g/mol. Its IUPAC name is (9R)-N-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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: 98224867
• Molecular Formula: C32H30FN5O2
• Molecular Weight: 535.62 g/mol
• Exact Mass: 535.24
• IUPAC Name: (9R)-N-(4-ethoxyphenyl)-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: CCOc1ccc(NC(=O)N2Cc3c(CC)nn(-c4ccccc4)c3-n3cccc3[C@H]2c2cccc(F)c2)cc1
• InChI: InChI=1S/C32H30FN5O2/c1-3-28-27-21-37(32(39)34-24-15-17-26(18-16-24)40-4-2)30(22-10-8-11-23(33)20-22)29-14-9-19-36(29)31(27)38(35-28)25-12-6-5-7-13-25/h5-20,30H,3-4,21H2,1-2H3,(H,34,39)/t30-/m1/s1
• InChIKey: KJQQUAULZTWPKJ-SSEXGKCCSA-N
• XLogP: 6.90
• TPSA: 64.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.62
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (9R)-N-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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 98224867) is (9R)-N-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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 CCOc1ccc(NC(=O)N2Cc3c(CC)nn(-c4ccccc4)c3-n3cccc3[C@H]2c2cccc(F)c2)cc1.

What is the InChIKey of (9R)-N-(4-ethoxyphenyl)-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 KJQQUAULZTWPKJ-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H30FN5O2/c1-3-28-27-21-37(32(39)34-24-15-17-26(18-16-24)40-4-2)30(22-10-8-11-23(33)20-22)29-14-9-19-36(29)31(27)38(35-28)25-12-6-5-7-13-25/h5-20,30H,3-4,21H2,1-2H3,(H,34,39)/t30-/m1/s1.

What are the key properties of (9R)-N-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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 535.62 g/mol, XLogP of 6.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-N-(4-ethoxyphenyl)-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 98224867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).