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

C25H21ClFN3O3S — CID 95068039

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

(11S)-10-(3-chloro-4-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide (PubChem CID 95068039) has the molecular formula C25H21ClFN3O3S and a molecular weight of 497.98 g/mol. Its IUPAC name is (11S)-10-(3-chloro-4-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-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: (11S)-10-(3-chloro-4-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide
• PubChem CID: 95068039
• Molecular Formula: C25H21ClFN3O3S
• Molecular Weight: 497.98 g/mol
• Exact Mass: 497.10
• IUPAC Name: (11S)-10-(3-chloro-4-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide
• SMILES: COc1ccc(N2C(=O)c3cc4ccsc4n3C[C@@]2(C)C(=O)NCc2ccc(F)cc2)cc1Cl
• InChI: InChI=1S/C25H21ClFN3O3S/c1-25(24(32)28-13-15-3-5-17(27)6-4-15)14-29-20(11-16-9-10-34-23(16)29)22(31)30(25)18-7-8-21(33-2)19(26)12-18/h3-12H,13-14H2,1-2H3,(H,28,32)/t25-/m0/s1
• InChIKey: CEYLEOASLHLWOA-VWLOTQADSA-N
• XLogP: 5.24
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.98
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (11S)-10-(3-chloro-4-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-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 (11S)-10-(3-chloro-4-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide (CID 95068039) is (11S)-10-(3-chloro-4-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-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 (11S)-10-(3-chloro-4-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-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 (11S)-10-(3-chloro-4-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide is COc1ccc(N2C(=O)c3cc4ccsc4n3C[C@@]2(C)C(=O)NCc2ccc(F)cc2)cc1Cl.

What is the InChIKey of (11S)-10-(3-chloro-4-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-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 CEYLEOASLHLWOA-VWLOTQADSA-N. The full InChI is InChI=1S/C25H21ClFN3O3S/c1-25(24(32)28-13-15-3-5-17(27)6-4-15)14-29-20(11-16-9-10-34-23(16)29)22(31)30(25)18-7-8-21(33-2)19(26)12-18/h3-12H,13-14H2,1-2H3,(H,28,32)/t25-/m0/s1.

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

(11S)-10-(3-chloro-4-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-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 497.98 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-10-(3-chloro-4-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-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 95068039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).