N-cyclooctyl-10-[(4-fluorophenyl)methyl]-4,11-dimethyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

C27H32FN3O3 — CID 22521888

About N-cyclooctyl-10-[(4-fluorophenyl)methyl]-4,11-dimethyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

N-cyclooctyl-10-[(4-fluorophenyl)methyl]-4,11-dimethyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 22521888) has the molecular formula C27H32FN3O3 and a molecular weight of 465.57 g/mol. Its IUPAC name is N-cyclooctyl-10-[(4-fluorophenyl)methyl]-4,11-dimethyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

• Compound Name: N-cyclooctyl-10-[(4-fluorophenyl)methyl]-4,11-dimethyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• PubChem CID: 22521888
• Molecular Formula: C27H32FN3O3
• Molecular Weight: 465.57 g/mol
• Exact Mass: 465.24
• IUPAC Name: N-cyclooctyl-10-[(4-fluorophenyl)methyl]-4,11-dimethyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• SMILES: Cc1cc2c(cc3n2CC(C)(C(=O)NC2CCCCCCC2)N(Cc2ccc(F)cc2)C3=O)o1
• InChI: InChI=1S/C27H32FN3O3/c1-18-14-22-24(34-18)15-23-25(32)31(16-19-10-12-20(28)13-11-19)27(2,17-30(22)23)26(33)29-21-8-6-4-3-5-7-9-21/h10-15,21H,3-9,16-17H2,1-2H3,(H,29,33)
• InChIKey: ZZXKITYFCRJNRB-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 67.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.57
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-10-[(4-fluorophenyl)methyl]-4,11-dimethyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The IUPAC name of N-cyclooctyl-10-[(4-fluorophenyl)methyl]-4,11-dimethyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 22521888) is N-cyclooctyl-10-[(4-fluorophenyl)methyl]-4,11-dimethyl-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 N-cyclooctyl-10-[(4-fluorophenyl)methyl]-4,11-dimethyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The canonical SMILES for N-cyclooctyl-10-[(4-fluorophenyl)methyl]-4,11-dimethyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is Cc1cc2c(cc3n2CC(C)(C(=O)NC2CCCCCCC2)N(Cc2ccc(F)cc2)C3=O)o1.

What is the InChIKey of N-cyclooctyl-10-[(4-fluorophenyl)methyl]-4,11-dimethyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The InChIKey is ZZXKITYFCRJNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O3/c1-18-14-22-24(34-18)15-23-25(32)31(16-19-10-12-20(28)13-11-19)27(2,17-30(22)23)26(33)29-21-8-6-4-3-5-7-9-21/h10-15,21H,3-9,16-17H2,1-2H3,(H,29,33).

What are the key properties of N-cyclooctyl-10-[(4-fluorophenyl)methyl]-4,11-dimethyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

N-cyclooctyl-10-[(4-fluorophenyl)methyl]-4,11-dimethyl-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 465.57 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclooctyl-10-[(4-fluorophenyl)methyl]-4,11-dimethyl-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 22521888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).