(4S,7R)-3-methyl-4-(4-methylsulfanylphenyl)-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one

C24H22N2O2S — CID 135883573

IUPAC(4S,7R)-3-methyl-4-(4-methylsulfanylphenyl)-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
SMILESCSc1ccc([C@@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3onc(C)c32)cc1
InChIInChI=1S/C24H22N2O2S/c1-14-21-22(16-8-10-18(29-2)11-9-16)23-19(25-24(21)28-26-14)12-17(13-20(23)27)15-6-4-3-5-7-15/h3-11,17,22,25H,12-13H2,1-2H3/t17-,22+/m1/s1
InChIKeyFUNIOAIXWHMWPU-VGSWGCGISA-N
MW402.52 g/mol
LogP5.66
Rot. Bonds3

About (4S,7R)-3-methyl-4-(4-methylsulfanylphenyl)-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one

(4S,7R)-3-methyl-4-(4-methylsulfanylphenyl)-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one (PubChem CID 135883573) has the molecular formula C24H22N2O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is (4S,7R)-3-methyl-4-(4-methylsulfanylphenyl)-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one.

Molecular Properties

Compound Name(4S,7R)-3-methyl-4-(4-methylsulfanylphenyl)-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
PubChem CID135883573
Molecular FormulaC24H22N2O2S
Molecular Weight402.52 g/mol
Exact Mass402.14
IUPAC Name(4S,7R)-3-methyl-4-(4-methylsulfanylphenyl)-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
SMILESCSc1ccc([C@@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3onc(C)c32)cc1
InChIInChI=1S/C24H22N2O2S/c1-14-21-22(16-8-10-18(29-2)11-9-16)23-19(25-24(21)28-26-14)12-17(13-20(23)27)15-6-4-3-5-7-15/h3-11,17,22,25H,12-13H2,1-2H3/t17-,22+/m1/s1
InChIKeyFUNIOAIXWHMWPU-VGSWGCGISA-N
XLogP5.66
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S,7R)-3-methyl-4-(4-methylsulfanylphenyl)-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one with MolForge

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Related Compounds

(4R,7S)-4-(4-hydroxyphenyl)-3-methyl-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911220
7-(4-chlorophenyl)-3-methyl-4-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135910946
(4S,7R)-4-(2-fluorophenyl)-3-methyl-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 136793530
(4R,7R)-3-methyl-4-(3-methylphenyl)-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911188
methyl 4-[(4R,7S)-3-methyl-5-oxo-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-4-yl]benzoate
CID 136762039
(4S,7S)-4-(3-bromophenyl)-3-methyl-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911199
(4S,7S)-7-(3,4-dimethoxyphenyl)-3-methyl-4-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911331
(4R,7S)-7-(4-chlorophenyl)-3-methyl-4-(4-methylphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911238
7-(4-chlorophenyl)-4-(2-fluorophenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135998982
(4S,7R)-4-(2-fluorophenyl)-7-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 136793542
(4S,7S)-7-(4-chlorophenyl)-3-methyl-4-(2-methylphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911245
4-(2,4-dimethoxyphenyl)-3-methyl-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135910939

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-3-methyl-4-(4-methylsulfanylphenyl)-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one?
The IUPAC name of (4S,7R)-3-methyl-4-(4-methylsulfanylphenyl)-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one (CID 135883573) is (4S,7R)-3-methyl-4-(4-methylsulfanylphenyl)-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one.
What is the SMILES notation for (4S,7R)-3-methyl-4-(4-methylsulfanylphenyl)-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one?
The canonical SMILES for (4S,7R)-3-methyl-4-(4-methylsulfanylphenyl)-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one is CSc1ccc([C@@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3onc(C)c32)cc1.
What is the InChIKey of (4S,7R)-3-methyl-4-(4-methylsulfanylphenyl)-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one?
The InChIKey is FUNIOAIXWHMWPU-VGSWGCGISA-N. The full InChI is InChI=1S/C24H22N2O2S/c1-14-21-22(16-8-10-18(29-2)11-9-16)23-19(25-24(21)28-26-14)12-17(13-20(23)27)15-6-4-3-5-7-15/h3-11,17,22,25H,12-13H2,1-2H3/t17-,22+/m1/s1.
What are the key properties of (4S,7R)-3-methyl-4-(4-methylsulfanylphenyl)-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one?
(4S,7R)-3-methyl-4-(4-methylsulfanylphenyl)-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one has a molecular weight of 402.52 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-3-methyl-4-(4-methylsulfanylphenyl)-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one is sourced from PubChem (CID 135883573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).