(11R)-N-cyclohexyl-4-ethyl-10-[(4-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 92721288

About (11R)-N-cyclohexyl-4-ethyl-10-[(4-fluorophenyl)methyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

(11R)-N-cyclohexyl-4-ethyl-10-[(4-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 92721288) has the molecular formula C26H30FN3O2S and a molecular weight of 467.61 g/mol. Its IUPAC name is (11R)-N-cyclohexyl-4-ethyl-10-[(4-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: (11R)-N-cyclohexyl-4-ethyl-10-[(4-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: 92721288
• Molecular Formula: C26H30FN3O2S
• Molecular Weight: 467.61 g/mol
• Exact Mass: 467.20
• IUPAC Name: (11R)-N-cyclohexyl-4-ethyl-10-[(4-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: CCc1cc2c(cc3n2C[C@](C)(C(=O)NC2CCCCC2)N(Cc2ccc(F)cc2)C3=O)s1
• InChI: InChI=1S/C26H30FN3O2S/c1-3-20-13-21-23(33-20)14-22-24(31)30(15-17-9-11-18(27)12-10-17)26(2,16-29(21)22)25(32)28-19-7-5-4-6-8-19/h9-14,19H,3-8,15-16H2,1-2H3,(H,28,32)/t26-/m1/s1
• InChIKey: LKWGVLLWBWZDLY-AREMUKBSSA-N
• XLogP: 5.27
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.61
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (11R)-N-cyclohexyl-4-ethyl-10-[(4-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 (11R)-N-cyclohexyl-4-ethyl-10-[(4-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 92721288) is (11R)-N-cyclohexyl-4-ethyl-10-[(4-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 (11R)-N-cyclohexyl-4-ethyl-10-[(4-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 (11R)-N-cyclohexyl-4-ethyl-10-[(4-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 CCc1cc2c(cc3n2C[C@](C)(C(=O)NC2CCCCC2)N(Cc2ccc(F)cc2)C3=O)s1.

What is the InChIKey of (11R)-N-cyclohexyl-4-ethyl-10-[(4-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 LKWGVLLWBWZDLY-AREMUKBSSA-N. The full InChI is InChI=1S/C26H30FN3O2S/c1-3-20-13-21-23(33-20)14-22-24(31)30(15-17-9-11-18(27)12-10-17)26(2,16-29(21)22)25(32)28-19-7-5-4-6-8-19/h9-14,19H,3-8,15-16H2,1-2H3,(H,28,32)/t26-/m1/s1.

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

(11R)-N-cyclohexyl-4-ethyl-10-[(4-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 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-N-cyclohexyl-4-ethyl-10-[(4-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 92721288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).