methyl 3-[[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-carbonyl]amino]benzoate

C31H26FN5O3 — CID 46348518

About methyl 3-[[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-carbonyl]amino]benzoate

methyl 3-[[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-carbonyl]amino]benzoate (PubChem CID 46348518) has the molecular formula C31H26FN5O3 and a molecular weight of 535.58 g/mol. Its IUPAC name is methyl 3-[[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-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[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-carbonyl]amino]benzoate
• PubChem CID: 46348518
• Molecular Formula: C31H26FN5O3
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.20
• IUPAC Name: methyl 3-[[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-carbonyl]amino]benzoate
• SMILES: COC(=O)c1cccc(NC(=O)N2Cc3c(C)nn(-c4ccccc4)c3-n3cccc3C2c2cccc(F)c2)c1
• InChI: InChI=1S/C31H26FN5O3/c1-20-26-19-36(31(39)33-24-12-7-10-22(18-24)30(38)40-2)28(21-9-6-11-23(32)17-21)27-15-8-16-35(27)29(26)37(34-20)25-13-4-3-5-14-25/h3-18,28H,19H2,1-2H3,(H,33,39)
• InChIKey: JZCVPCOWZXQSMR-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 81.39 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	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[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-carbonyl]amino]benzoate?

The IUPAC name of methyl 3-[[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-carbonyl]amino]benzoate (CID 46348518) is methyl 3-[[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-carbonyl]amino]benzoate.

What is the SMILES notation for methyl 3-[[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-carbonyl]amino]benzoate?

The canonical SMILES for methyl 3-[[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-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)N2Cc3c(C)nn(-c4ccccc4)c3-n3cccc3C2c2cccc(F)c2)c1.

What is the InChIKey of methyl 3-[[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-carbonyl]amino]benzoate?

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

What are the key properties of methyl 3-[[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-carbonyl]amino]benzoate?

methyl 3-[[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-carbonyl]amino]benzoate has a molecular weight of 535.58 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[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-carbonyl]amino]benzoate is sourced from PubChem (CID 46348518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).