(11R)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-10-[(2-fluorophenyl)methyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

C26H30FN3O2S — CID 129420410

About (11R)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-10-[(2-fluorophenyl)methyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

(11R)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-10-[(2-fluorophenyl)methyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 129420410) has the molecular formula C26H30FN3O2S and a molecular weight of 467.61 g/mol. Its IUPAC name is (11R)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-10-[(2-fluorophenyl)methyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

• Compound Name: (11R)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-10-[(2-fluorophenyl)methyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• PubChem CID: 129420410
• Molecular Formula: C26H30FN3O2S
• Molecular Weight: 467.61 g/mol
• Exact Mass: 467.20
• IUPAC Name: (11R)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-10-[(2-fluorophenyl)methyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• SMILES: C[C@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@]1(C)Cn2c(cc3sccc32)C(=O)N1Cc1ccccc1F
• InChI: InChI=1S/C26H30FN3O2S/c1-16-7-6-10-20(17(16)2)28-25(32)26(3)15-29-21-11-12-33-23(21)13-22(29)24(31)30(26)14-18-8-4-5-9-19(18)27/h4-5,8-9,11-13,16-17,20H,6-7,10,14-15H2,1-3H3,(H,28,32)/t16-,17+,20+,26-/m1/s1
• InChIKey: SKVPCDPJOKSSQU-VXVYVJHXSA-N
• XLogP: 5.20
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.61
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (11R)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-10-[(2-fluorophenyl)methyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The IUPAC name of (11R)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-10-[(2-fluorophenyl)methyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 129420410) is (11R)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-10-[(2-fluorophenyl)methyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

What is the SMILES notation for (11R)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-10-[(2-fluorophenyl)methyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The canonical SMILES for (11R)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-10-[(2-fluorophenyl)methyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is C[C@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@]1(C)Cn2c(cc3sccc32)C(=O)N1Cc1ccccc1F.

What is the InChIKey of (11R)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-10-[(2-fluorophenyl)methyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The InChIKey is SKVPCDPJOKSSQU-VXVYVJHXSA-N. The full InChI is InChI=1S/C26H30FN3O2S/c1-16-7-6-10-20(17(16)2)28-25(32)26(3)15-29-21-11-12-33-23(21)13-22(29)24(31)30(26)14-18-8-4-5-9-19(18)27/h4-5,8-9,11-13,16-17,20H,6-7,10,14-15H2,1-3H3,(H,28,32)/t16-,17+,20+,26-/m1/s1.

What are the key properties of (11R)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-10-[(2-fluorophenyl)methyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

(11R)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-10-[(2-fluorophenyl)methyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide has a molecular weight of 467.61 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-10-[(2-fluorophenyl)methyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is sourced from PubChem (CID 129420410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).