(11R)-10-[(4-ethylphenyl)methyl]-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

C27H26FN3O2S — CID 95068049

About (11R)-10-[(4-ethylphenyl)methyl]-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

(11R)-10-[(4-ethylphenyl)methyl]-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 95068049) has the molecular formula C27H26FN3O2S and a molecular weight of 475.59 g/mol. Its IUPAC name is (11R)-10-[(4-ethylphenyl)methyl]-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: (11R)-10-[(4-ethylphenyl)methyl]-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: 95068049
• Molecular Formula: C27H26FN3O2S
• Molecular Weight: 475.59 g/mol
• Exact Mass: 475.17
• IUPAC Name: (11R)-10-[(4-ethylphenyl)methyl]-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: CCc1ccc(CN2C(=O)c3cc4ccsc4n3C[C@]2(C)C(=O)NCc2ccc(F)cc2)cc1
• InChI: InChI=1S/C27H26FN3O2S/c1-3-18-4-6-20(7-5-18)16-31-24(32)23-14-21-12-13-34-25(21)30(23)17-27(31,2)26(33)29-15-19-8-10-22(28)11-9-19/h4-14H,3,15-17H2,1-2H3,(H,29,33)/t27-/m1/s1
• InChIKey: GSDKBKHGHYYONI-HHHXNRCGSA-N
• XLogP: 5.14
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.59
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (11R)-10-[(4-ethylphenyl)methyl]-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 (11R)-10-[(4-ethylphenyl)methyl]-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 95068049) is (11R)-10-[(4-ethylphenyl)methyl]-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 (11R)-10-[(4-ethylphenyl)methyl]-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 (11R)-10-[(4-ethylphenyl)methyl]-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 CCc1ccc(CN2C(=O)c3cc4ccsc4n3C[C@]2(C)C(=O)NCc2ccc(F)cc2)cc1.

What is the InChIKey of (11R)-10-[(4-ethylphenyl)methyl]-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 GSDKBKHGHYYONI-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H26FN3O2S/c1-3-18-4-6-20(7-5-18)16-31-24(32)23-14-21-12-13-34-25(21)30(23)17-27(31,2)26(33)29-15-19-8-10-22(28)11-9-19/h4-14H,3,15-17H2,1-2H3,(H,29,33)/t27-/m1/s1.

What are the key properties of (11R)-10-[(4-ethylphenyl)methyl]-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?

(11R)-10-[(4-ethylphenyl)methyl]-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 475.59 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-10-[(4-ethylphenyl)methyl]-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 95068049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).