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

C25H28FN3O2S — CID 93308426

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

(11S)-10-[(4-fluorophenyl)methyl]-11-methyl-N-[(1R,2R)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 93308426) has the molecular formula C25H28FN3O2S and a molecular weight of 453.58 g/mol. Its IUPAC name is (11S)-10-[(4-fluorophenyl)methyl]-11-methyl-N-[(1R,2R)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

• Compound Name: (11S)-10-[(4-fluorophenyl)methyl]-11-methyl-N-[(1R,2R)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• PubChem CID: 93308426
• Molecular Formula: C25H28FN3O2S
• Molecular Weight: 453.58 g/mol
• Exact Mass: 453.19
• IUPAC Name: (11S)-10-[(4-fluorophenyl)methyl]-11-methyl-N-[(1R,2R)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• SMILES: C[C@@H]1CCCC[C@H]1NC(=O)[C@]1(C)Cn2c(cc3sccc32)C(=O)N1Cc1ccc(F)cc1
• InChI: InChI=1S/C25H28FN3O2S/c1-16-5-3-4-6-19(16)27-24(31)25(2)15-28-20-11-12-32-22(20)13-21(28)23(30)29(25)14-17-7-9-18(26)10-8-17/h7-13,16,19H,3-6,14-15H2,1-2H3,(H,27,31)/t16-,19-,25+/m1/s1
• InChIKey: IUVMZRXLVSUZLT-JIZVJVNCSA-N
• XLogP: 4.95
• TPSA: 54.34 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	453.58
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (11S)-10-[(4-fluorophenyl)methyl]-11-methyl-N-[(1R,2R)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 93308426) is (11S)-10-[(4-fluorophenyl)methyl]-11-methyl-N-[(1R,2R)-2-methylcyclohexyl]-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 (11S)-10-[(4-fluorophenyl)methyl]-11-methyl-N-[(1R,2R)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The canonical SMILES for (11S)-10-[(4-fluorophenyl)methyl]-11-methyl-N-[(1R,2R)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is C[C@@H]1CCCC[C@H]1NC(=O)[C@]1(C)Cn2c(cc3sccc32)C(=O)N1Cc1ccc(F)cc1.

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

The InChIKey is IUVMZRXLVSUZLT-JIZVJVNCSA-N. The full InChI is InChI=1S/C25H28FN3O2S/c1-16-5-3-4-6-19(16)27-24(31)25(2)15-28-20-11-12-32-22(20)13-21(28)23(30)29(25)14-17-7-9-18(26)10-8-17/h7-13,16,19H,3-6,14-15H2,1-2H3,(H,27,31)/t16-,19-,25+/m1/s1.

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

(11S)-10-[(4-fluorophenyl)methyl]-11-methyl-N-[(1R,2R)-2-methylcyclohexyl]-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 453.58 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-10-[(4-fluorophenyl)methyl]-11-methyl-N-[(1R,2R)-2-methylcyclohexyl]-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 93308426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).