(9R)-N-(1,3-benzodioxol-5-yl)-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

C31H26FN5O3 — CID 98225119

About (9R)-N-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-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 98225119) has the molecular formula C31H26FN5O3 and a molecular weight of 535.58 g/mol. Its IUPAC name is (9R)-N-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-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: 98225119
• Molecular Formula: C31H26FN5O3
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.20
• IUPAC Name: (9R)-N-(1,3-benzodioxol-5-yl)-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)Nc1ccc3c(c1)OCO3)[C@H](c1cccc(F)c1)c1cccn1-2
• InChI: InChI=1S/C31H26FN5O3/c1-2-25-24-18-36(31(38)33-22-13-14-27-28(17-22)40-19-39-27)29(20-8-6-9-21(32)16-20)26-12-7-15-35(26)30(24)37(34-25)23-10-4-3-5-11-23/h3-17,29H,2,18-19H2,1H3,(H,33,38)/t29-/m1/s1
• InChIKey: SKPUIWRECWSPGL-GDLZYMKVSA-N
• XLogP: 6.23
• TPSA: 73.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (9R)-N-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-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 98225119) is (9R)-N-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-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)Nc1ccc3c(c1)OCO3)[C@H](c1cccc(F)c1)c1cccn1-2.

What is the InChIKey of (9R)-N-(1,3-benzodioxol-5-yl)-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 SKPUIWRECWSPGL-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H26FN5O3/c1-2-25-24-18-36(31(38)33-22-13-14-27-28(17-22)40-19-39-27)29(20-8-6-9-21(32)16-20)26-12-7-15-35(26)30(24)37(34-25)23-10-4-3-5-11-23/h3-17,29H,2,18-19H2,1H3,(H,33,38)/t29-/m1/s1.

What are the key properties of (9R)-N-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-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 535.58 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-N-(1,3-benzodioxol-5-yl)-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 98225119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).