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

C30H26FN5O — CID 50797818

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

9-(3-fluorophenyl)-5-methyl-N-(3-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (PubChem CID 50797818) has the molecular formula C30H26FN5O and a molecular weight of 491.57 g/mol. Its IUPAC name is 9-(3-fluorophenyl)-5-methyl-N-(3-methylphenyl)-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)-5-methyl-N-(3-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• PubChem CID: 50797818
• Molecular Formula: C30H26FN5O
• Molecular Weight: 491.57 g/mol
• Exact Mass: 491.21
• IUPAC Name: 9-(3-fluorophenyl)-5-methyl-N-(3-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• SMILES: Cc1cccc(NC(=O)N2Cc3c(C)nn(-c4ccccc4)c3-n3cccc3C2c2cccc(F)c2)c1
• InChI: InChI=1S/C30H26FN5O/c1-20-9-6-12-24(17-20)32-30(37)35-19-26-21(2)33-36(25-13-4-3-5-14-25)29(26)34-16-8-15-27(34)28(35)22-10-7-11-23(31)18-22/h3-18,28H,19H2,1-2H3,(H,32,37)
• InChIKey: UJDCMAQDJLUALF-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 55.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.57
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-(3-fluorophenyl)-5-methyl-N-(3-methylphenyl)-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)-5-methyl-N-(3-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 50797818) is 9-(3-fluorophenyl)-5-methyl-N-(3-methylphenyl)-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)-5-methyl-N-(3-methylphenyl)-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)-5-methyl-N-(3-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is Cc1cccc(NC(=O)N2Cc3c(C)nn(-c4ccccc4)c3-n3cccc3C2c2cccc(F)c2)c1.

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

The InChIKey is UJDCMAQDJLUALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN5O/c1-20-9-6-12-24(17-20)32-30(37)35-19-26-21(2)33-36(25-13-4-3-5-14-25)29(26)34-16-8-15-27(34)28(35)22-10-7-11-23(31)18-22/h3-18,28H,19H2,1-2H3,(H,32,37).

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

9-(3-fluorophenyl)-5-methyl-N-(3-methylphenyl)-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 491.57 g/mol, XLogP of 6.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-fluorophenyl)-5-methyl-N-(3-methylphenyl)-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 50797818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).