10-[(3-fluorophenyl)methyl]-11-methyl-N-(2-methylcyclohexyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

C25H28FN3O3 — CID 22521797

About 10-[(3-fluorophenyl)methyl]-11-methyl-N-(2-methylcyclohexyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

10-[(3-fluorophenyl)methyl]-11-methyl-N-(2-methylcyclohexyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 22521797) has the molecular formula C25H28FN3O3 and a molecular weight of 437.52 g/mol. Its IUPAC name is 10-[(3-fluorophenyl)methyl]-11-methyl-N-(2-methylcyclohexyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

• Compound Name: 10-[(3-fluorophenyl)methyl]-11-methyl-N-(2-methylcyclohexyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• PubChem CID: 22521797
• Molecular Formula: C25H28FN3O3
• Molecular Weight: 437.52 g/mol
• Exact Mass: 437.21
• IUPAC Name: 10-[(3-fluorophenyl)methyl]-11-methyl-N-(2-methylcyclohexyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• SMILES: CC1CCCCC1NC(=O)C1(C)Cn2c(cc3occc32)C(=O)N1Cc1cccc(F)c1
• InChI: InChI=1S/C25H28FN3O3/c1-16-6-3-4-9-19(16)27-24(31)25(2)15-28-20-10-11-32-22(20)13-21(28)23(30)29(25)14-17-7-5-8-18(26)12-17/h5,7-8,10-13,16,19H,3-4,6,9,14-15H2,1-2H3,(H,27,31)
• InChIKey: JMBVPYPTGRIMPS-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 67.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.52
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 10-[(3-fluorophenyl)methyl]-11-methyl-N-(2-methylcyclohexyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The IUPAC name of 10-[(3-fluorophenyl)methyl]-11-methyl-N-(2-methylcyclohexyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 22521797) is 10-[(3-fluorophenyl)methyl]-11-methyl-N-(2-methylcyclohexyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

What is the SMILES notation for 10-[(3-fluorophenyl)methyl]-11-methyl-N-(2-methylcyclohexyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The canonical SMILES for 10-[(3-fluorophenyl)methyl]-11-methyl-N-(2-methylcyclohexyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is CC1CCCCC1NC(=O)C1(C)Cn2c(cc3occc32)C(=O)N1Cc1cccc(F)c1.

What is the InChIKey of 10-[(3-fluorophenyl)methyl]-11-methyl-N-(2-methylcyclohexyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The InChIKey is JMBVPYPTGRIMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3/c1-16-6-3-4-9-19(16)27-24(31)25(2)15-28-20-10-11-32-22(20)13-21(28)23(30)29(25)14-17-7-5-8-18(26)12-17/h5,7-8,10-13,16,19H,3-4,6,9,14-15H2,1-2H3,(H,27,31).

What are the key properties of 10-[(3-fluorophenyl)methyl]-11-methyl-N-(2-methylcyclohexyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

10-[(3-fluorophenyl)methyl]-11-methyl-N-(2-methylcyclohexyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide has a molecular weight of 437.52 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[(3-fluorophenyl)methyl]-11-methyl-N-(2-methylcyclohexyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is sourced from PubChem (CID 22521797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).