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

C29H30FN5O — CID 46348101

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

N-cyclohexyl-9-(4-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 46348101) has the molecular formula C29H30FN5O and a molecular weight of 483.59 g/mol. Its IUPAC name is N-cyclohexyl-9-(4-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: N-cyclohexyl-9-(4-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: 46348101
• Molecular Formula: C29H30FN5O
• Molecular Weight: 483.59 g/mol
• Exact Mass: 483.24
• IUPAC Name: N-cyclohexyl-9-(4-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)NC1CCCCC1)C(c1ccc(F)cc1)c1cccn1-2
• InChI: InChI=1S/C29H30FN5O/c1-20-25-19-34(29(36)31-23-9-4-2-5-10-23)27(21-14-16-22(30)17-15-21)26-13-8-18-33(26)28(25)35(32-20)24-11-6-3-7-12-24/h3,6-8,11-18,23,27H,2,4-5,9-10,19H2,1H3,(H,31,36)
• InChIKey: UUIDBPPWJOGWQB-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 55.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.59
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-9-(4-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 N-cyclohexyl-9-(4-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 46348101) is N-cyclohexyl-9-(4-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 N-cyclohexyl-9-(4-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 N-cyclohexyl-9-(4-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)NC1CCCCC1)C(c1ccc(F)cc1)c1cccn1-2.

What is the InChIKey of N-cyclohexyl-9-(4-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 UUIDBPPWJOGWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O/c1-20-25-19-34(29(36)31-23-9-4-2-5-10-23)27(21-14-16-22(30)17-15-21)26-13-8-18-33(26)28(25)35(32-20)24-11-6-3-7-12-24/h3,6-8,11-18,23,27H,2,4-5,9-10,19H2,1H3,(H,31,36).

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

N-cyclohexyl-9-(4-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 483.59 g/mol, XLogP of 6.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-9-(4-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 46348101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).