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

C26H30FN3O2S — CID 22514690

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

N-cyclooctyl-10-[(2-fluorophenyl)methyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 22514690) has the molecular formula C26H30FN3O2S and a molecular weight of 467.61 g/mol. Its IUPAC name is N-cyclooctyl-10-[(2-fluorophenyl)methyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

• Compound Name: N-cyclooctyl-10-[(2-fluorophenyl)methyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• PubChem CID: 22514690
• Molecular Formula: C26H30FN3O2S
• Molecular Weight: 467.61 g/mol
• Exact Mass: 467.20
• IUPAC Name: N-cyclooctyl-10-[(2-fluorophenyl)methyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• SMILES: CC1(C(=O)NC2CCCCCCC2)Cn2c(cc3sccc32)C(=O)N1Cc1ccccc1F
• InChI: InChI=1S/C26H30FN3O2S/c1-26(25(32)28-19-10-5-3-2-4-6-11-19)17-29-21-13-14-33-23(21)15-22(29)24(31)30(26)16-18-9-7-8-12-20(18)27/h7-9,12-15,19H,2-6,10-11,16-17H2,1H3,(H,28,32)
• InChIKey: JHADEUZGASBPLW-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.61
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-cyclooctyl-10-[(2-fluorophenyl)methyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 22514690) is N-cyclooctyl-10-[(2-fluorophenyl)methyl]-11-methyl-9-oxo-5-thia-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-[(2-fluorophenyl)methyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The canonical SMILES for N-cyclooctyl-10-[(2-fluorophenyl)methyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is CC1(C(=O)NC2CCCCCCC2)Cn2c(cc3sccc32)C(=O)N1Cc1ccccc1F.

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

The InChIKey is JHADEUZGASBPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O2S/c1-26(25(32)28-19-10-5-3-2-4-6-11-19)17-29-21-13-14-33-23(21)15-22(29)24(31)30(26)16-18-9-7-8-12-20(18)27/h7-9,12-15,19H,2-6,10-11,16-17H2,1H3,(H,28,32).

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

N-cyclooctyl-10-[(2-fluorophenyl)methyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide has a molecular weight of 467.61 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclooctyl-10-[(2-fluorophenyl)methyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is sourced from PubChem (CID 22514690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).