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

C30H26FN5O2 — CID 50797805

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

9-(3-fluorophenyl)-N-(4-methoxyphenyl)-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 50797805) has the molecular formula C30H26FN5O2 and a molecular weight of 507.57 g/mol. Its IUPAC name is 9-(3-fluorophenyl)-N-(4-methoxyphenyl)-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: 9-(3-fluorophenyl)-N-(4-methoxyphenyl)-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: 50797805
• Molecular Formula: C30H26FN5O2
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.21
• IUPAC Name: 9-(3-fluorophenyl)-N-(4-methoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• SMILES: COc1ccc(NC(=O)N2Cc3c(C)nn(-c4ccccc4)c3-n3cccc3C2c2cccc(F)c2)cc1
• InChI: InChI=1S/C30H26FN5O2/c1-20-26-19-35(30(37)32-23-13-15-25(38-2)16-14-23)28(21-8-6-9-22(31)18-21)27-12-7-17-34(27)29(26)36(33-20)24-10-4-3-5-11-24/h3-18,28H,19H2,1-2H3,(H,32,37)
• InChIKey: DWCLNIAZWZYRPM-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 64.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-(3-fluorophenyl)-N-(4-methoxyphenyl)-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 9-(3-fluorophenyl)-N-(4-methoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 50797805) is 9-(3-fluorophenyl)-N-(4-methoxyphenyl)-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 9-(3-fluorophenyl)-N-(4-methoxyphenyl)-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 9-(3-fluorophenyl)-N-(4-methoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is COc1ccc(NC(=O)N2Cc3c(C)nn(-c4ccccc4)c3-n3cccc3C2c2cccc(F)c2)cc1.

What is the InChIKey of 9-(3-fluorophenyl)-N-(4-methoxyphenyl)-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 DWCLNIAZWZYRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN5O2/c1-20-26-19-35(30(37)32-23-13-15-25(38-2)16-14-23)28(21-8-6-9-22(31)18-21)27-12-7-17-34(27)29(26)36(33-20)24-10-4-3-5-11-24/h3-18,28H,19H2,1-2H3,(H,32,37).

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

9-(3-fluorophenyl)-N-(4-methoxyphenyl)-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 507.57 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-fluorophenyl)-N-(4-methoxyphenyl)-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 50797805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).