(11S)-N-benzyl-10-[(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

C25H22FN3O2S — CID 95055625

About (11S)-N-benzyl-10-[(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)-N-benzyl-10-[(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 95055625) has the molecular formula C25H22FN3O2S and a molecular weight of 447.54 g/mol. Its IUPAC name is (11S)-N-benzyl-10-[(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)-N-benzyl-10-[(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: 95055625
• Molecular Formula: C25H22FN3O2S
• Molecular Weight: 447.54 g/mol
• Exact Mass: 447.14
• IUPAC Name: (11S)-N-benzyl-10-[(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: C[C@@]1(C(=O)NCc2ccccc2)Cn2c(cc3ccsc32)C(=O)N1Cc1ccc(F)cc1
• InChI: InChI=1S/C25H22FN3O2S/c1-25(24(31)27-14-17-5-3-2-4-6-17)16-28-21(13-19-11-12-32-23(19)28)22(30)29(25)15-18-7-9-20(26)10-8-18/h2-13H,14-16H2,1H3,(H,27,31)/t25-/m0/s1
• InChIKey: BPQIRSBVFPXWIJ-VWLOTQADSA-N
• XLogP: 4.57
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.54
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (11S)-N-benzyl-10-[(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)-N-benzyl-10-[(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 95055625) is (11S)-N-benzyl-10-[(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)-N-benzyl-10-[(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)-N-benzyl-10-[(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 C[C@@]1(C(=O)NCc2ccccc2)Cn2c(cc3ccsc32)C(=O)N1Cc1ccc(F)cc1.

What is the InChIKey of (11S)-N-benzyl-10-[(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 BPQIRSBVFPXWIJ-VWLOTQADSA-N. The full InChI is InChI=1S/C25H22FN3O2S/c1-25(24(31)27-14-17-5-3-2-4-6-17)16-28-21(13-19-11-12-32-23(19)28)22(30)29(25)15-18-7-9-20(26)10-8-18/h2-13H,14-16H2,1H3,(H,27,31)/t25-/m0/s1.

What are the key properties of (11S)-N-benzyl-10-[(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)-N-benzyl-10-[(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 447.54 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-N-benzyl-10-[(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 95055625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).