(11R)-10-(2,3-dimethylphenyl)-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

C26H24FN3O2S — CID 95068005

IUPAC(11R)-10-(2,3-dimethylphenyl)-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
SMILESCc1cccc(N2C(=O)c3cc4ccsc4n3C[C@]2(C)C(=O)NCc2ccc(F)cc2)c1C
InChIInChI=1S/C26H24FN3O2S/c1-16-5-4-6-21(17(16)2)30-23(31)22-13-19-11-12-33-24(19)29(22)15-26(30,3)25(32)28-14-18-7-9-20(27)10-8-18/h4-13H,14-15H2,1-3H3,(H,28,32)/t26-/m1/s1
InChIKeyAPKFOQXTBMZJKG-AREMUKBSSA-N
MW461.56 g/mol
LogP5.19
Rot. Bonds4

About (11R)-10-(2,3-dimethylphenyl)-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-(2,3-dimethylphenyl)-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 95068005) has the molecular formula C26H24FN3O2S and a molecular weight of 461.56 g/mol. Its IUPAC name is (11R)-10-(2,3-dimethylphenyl)-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-(2,3-dimethylphenyl)-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 CID95068005
Molecular FormulaC26H24FN3O2S
Molecular Weight461.56 g/mol
Exact Mass461.16
IUPAC Name(11R)-10-(2,3-dimethylphenyl)-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
SMILESCc1cccc(N2C(=O)c3cc4ccsc4n3C[C@]2(C)C(=O)NCc2ccc(F)cc2)c1C
InChIInChI=1S/C26H24FN3O2S/c1-16-5-4-6-21(17(16)2)30-23(31)22-13-19-11-12-33-24(19)29(22)15-26(30,3)25(32)28-14-18-7-9-20(27)10-8-18/h4-13H,14-15H2,1-3H3,(H,28,32)/t26-/m1/s1
InChIKeyAPKFOQXTBMZJKG-AREMUKBSSA-N
XLogP5.19
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (11R)-10-(2,3-dimethylphenyl)-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 with MolForge

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Related Compounds

(11R)-10-(4-fluorophenyl)-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 95055588
10-(4-bromo-3-methylphenyl)-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 53066427
(11R)-N-[(4-chlorophenyl)methyl]-10-(4-fluorophenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide
CID 95068088
(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
N-[(4-chlorophenyl)methyl]-10-(2-methoxyphenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide
CID 53066473
(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
(11R)-N-benzyl-10-(3,5-dimethylphenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide
CID 95055623
(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
N-benzyl-11-methyl-10-[(2-methylphenyl)methyl]-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide
CID 53033674
(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
N-benzyl-10-(4-ethylphenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide
CID 53033664
(11S)-10-(2-ethylphenyl)-N-[(2-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 93065494

Frequently Asked Questions

What is the IUPAC name of (11R)-10-(2,3-dimethylphenyl)-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-(2,3-dimethylphenyl)-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 95068005) is (11R)-10-(2,3-dimethylphenyl)-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-(2,3-dimethylphenyl)-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-(2,3-dimethylphenyl)-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 Cc1cccc(N2C(=O)c3cc4ccsc4n3C[C@]2(C)C(=O)NCc2ccc(F)cc2)c1C.
What is the InChIKey of (11R)-10-(2,3-dimethylphenyl)-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 APKFOQXTBMZJKG-AREMUKBSSA-N. The full InChI is InChI=1S/C26H24FN3O2S/c1-16-5-4-6-21(17(16)2)30-23(31)22-13-19-11-12-33-24(19)29(22)15-26(30,3)25(32)28-14-18-7-9-20(27)10-8-18/h4-13H,14-15H2,1-3H3,(H,28,32)/t26-/m1/s1.
What are the key properties of (11R)-10-(2,3-dimethylphenyl)-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-(2,3-dimethylphenyl)-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 461.56 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-10-(2,3-dimethylphenyl)-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 95068005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).