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

C26H24FN3O3S — CID 95068031

About (11S)-N-[(4-fluorophenyl)methyl]-10-[(3-methoxyphenyl)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-[(4-fluorophenyl)methyl]-10-[(3-methoxyphenyl)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 95068031) has the molecular formula C26H24FN3O3S and a molecular weight of 477.56 g/mol. Its IUPAC name is (11S)-N-[(4-fluorophenyl)methyl]-10-[(3-methoxyphenyl)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-[(4-fluorophenyl)methyl]-10-[(3-methoxyphenyl)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: 95068031
• Molecular Formula: C26H24FN3O3S
• Molecular Weight: 477.56 g/mol
• Exact Mass: 477.15
• IUPAC Name: (11S)-N-[(4-fluorophenyl)methyl]-10-[(3-methoxyphenyl)methyl]-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide
• SMILES: COc1cccc(CN2C(=O)c3cc4ccsc4n3C[C@@]2(C)C(=O)NCc2ccc(F)cc2)c1
• InChI: InChI=1S/C26H24FN3O3S/c1-26(25(32)28-14-17-6-8-20(27)9-7-17)16-29-22(13-19-10-11-34-24(19)29)23(31)30(26)15-18-4-3-5-21(12-18)33-2/h3-13H,14-16H2,1-2H3,(H,28,32)/t26-/m0/s1
• InChIKey: RUVXYQVIRILZPU-SANMLTNESA-N
• XLogP: 4.58
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.56
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (11S)-N-[(4-fluorophenyl)methyl]-10-[(3-methoxyphenyl)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-[(4-fluorophenyl)methyl]-10-[(3-methoxyphenyl)methyl]-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide (CID 95068031) is (11S)-N-[(4-fluorophenyl)methyl]-10-[(3-methoxyphenyl)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-[(4-fluorophenyl)methyl]-10-[(3-methoxyphenyl)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-[(4-fluorophenyl)methyl]-10-[(3-methoxyphenyl)methyl]-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide is COc1cccc(CN2C(=O)c3cc4ccsc4n3C[C@@]2(C)C(=O)NCc2ccc(F)cc2)c1.

What is the InChIKey of (11S)-N-[(4-fluorophenyl)methyl]-10-[(3-methoxyphenyl)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 RUVXYQVIRILZPU-SANMLTNESA-N. The full InChI is InChI=1S/C26H24FN3O3S/c1-26(25(32)28-14-17-6-8-20(27)9-7-17)16-29-22(13-19-10-11-34-24(19)29)23(31)30(26)15-18-4-3-5-21(12-18)33-2/h3-13H,14-16H2,1-2H3,(H,28,32)/t26-/m0/s1.

What are the key properties of (11S)-N-[(4-fluorophenyl)methyl]-10-[(3-methoxyphenyl)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-[(4-fluorophenyl)methyl]-10-[(3-methoxyphenyl)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 477.56 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-N-[(4-fluorophenyl)methyl]-10-[(3-methoxyphenyl)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 95068031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).