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

C31H26FN5O3 — CID 98224809

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

(9S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (PubChem CID 98224809) has the molecular formula C31H26FN5O3 and a molecular weight of 535.58 g/mol. Its IUPAC name is (9S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-(3-fluorophenyl)-5-methyl-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: (9S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• PubChem CID: 98224809
• Molecular Formula: C31H26FN5O3
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.20
• IUPAC Name: (9S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• SMILES: Cc1nn(-c2ccccc2)c2c1CN(C(=O)Nc1ccc3c(c1)OCCO3)[C@@H](c1cccc(F)c1)c1cccn1-2
• InChI: InChI=1S/C31H26FN5O3/c1-20-25-19-36(31(38)33-23-12-13-27-28(18-23)40-16-15-39-27)29(21-7-5-8-22(32)17-21)26-11-6-14-35(26)30(25)37(34-20)24-9-3-2-4-10-24/h2-14,17-18,29H,15-16,19H2,1H3,(H,33,38)/t29-/m0/s1
• InChIKey: YDSZPKKAWHUGOG-LJAQVGFWSA-N
• XLogP: 6.02
• TPSA: 73.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (9S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-(3-fluorophenyl)-5-methyl-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 (9S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 98224809) is (9S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-(3-fluorophenyl)-5-methyl-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 (9S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-(3-fluorophenyl)-5-methyl-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 (9S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is Cc1nn(-c2ccccc2)c2c1CN(C(=O)Nc1ccc3c(c1)OCCO3)[C@@H](c1cccc(F)c1)c1cccn1-2.

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

The InChIKey is YDSZPKKAWHUGOG-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H26FN5O3/c1-20-25-19-36(31(38)33-23-12-13-27-28(18-23)40-16-15-39-27)29(21-7-5-8-22(32)17-21)26-11-6-14-35(26)30(25)37(34-20)24-9-3-2-4-10-24/h2-14,17-18,29H,15-16,19H2,1H3,(H,33,38)/t29-/m0/s1.

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

(9S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-(3-fluorophenyl)-5-methyl-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 6.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-(3-fluorophenyl)-5-methyl-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 98224809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).