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

C24H19ClFN3O2S — CID 95068088

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

(11R)-N-[(4-chlorophenyl)methyl]-10-(4-fluorophenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide (PubChem CID 95068088) has the molecular formula C24H19ClFN3O2S and a molecular weight of 467.95 g/mol. Its IUPAC name is (11R)-N-[(4-chlorophenyl)methyl]-10-(4-fluorophenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide.

Molecular Properties

• Compound Name: (11R)-N-[(4-chlorophenyl)methyl]-10-(4-fluorophenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide
• PubChem CID: 95068088
• Molecular Formula: C24H19ClFN3O2S
• Molecular Weight: 467.95 g/mol
• Exact Mass: 467.09
• IUPAC Name: (11R)-N-[(4-chlorophenyl)methyl]-10-(4-fluorophenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide
• SMILES: C[C@]1(C(=O)NCc2ccc(Cl)cc2)Cn2c(cc3ccsc32)C(=O)N1c1ccc(F)cc1
• InChI: InChI=1S/C24H19ClFN3O2S/c1-24(23(31)27-13-15-2-4-17(25)5-3-15)14-28-20(12-16-10-11-32-22(16)28)21(30)29(24)19-8-6-18(26)7-9-19/h2-12H,13-14H2,1H3,(H,27,31)/t24-/m1/s1
• InChIKey: KVUHDPSXDOZEAA-XMMPIXPASA-N
• XLogP: 5.23
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.95
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (11R)-N-[(4-chlorophenyl)methyl]-10-(4-fluorophenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide (CID 95068088) is (11R)-N-[(4-chlorophenyl)methyl]-10-(4-fluorophenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide.

What is the SMILES notation for (11R)-N-[(4-chlorophenyl)methyl]-10-(4-fluorophenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide?

The canonical SMILES for (11R)-N-[(4-chlorophenyl)methyl]-10-(4-fluorophenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide is C[C@]1(C(=O)NCc2ccc(Cl)cc2)Cn2c(cc3ccsc32)C(=O)N1c1ccc(F)cc1.

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

The InChIKey is KVUHDPSXDOZEAA-XMMPIXPASA-N. The full InChI is InChI=1S/C24H19ClFN3O2S/c1-24(23(31)27-13-15-2-4-17(25)5-3-15)14-28-20(12-16-10-11-32-22(16)28)21(30)29(24)19-8-6-18(26)7-9-19/h2-12H,13-14H2,1H3,(H,27,31)/t24-/m1/s1.

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

(11R)-N-[(4-chlorophenyl)methyl]-10-(4-fluorophenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide has a molecular weight of 467.95 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-N-[(4-chlorophenyl)methyl]-10-(4-fluorophenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide is sourced from PubChem (CID 95068088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).