(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

C24H21ClN2O2 — CID 135911245

IUPAC(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
SMILESCc1ccccc1[C@@H]1C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)Nc2onc(C)c21
InChIInChI=1S/C24H21ClN2O2/c1-13-5-3-4-6-18(13)22-21-14(2)27-29-24(21)26-19-11-16(12-20(28)23(19)22)15-7-9-17(25)10-8-15/h3-10,16,22,26H,11-12H2,1-2H3/t16-,22-/m0/s1
InChIKeyPGAJYXAIGKQJDG-AOMKIAJQSA-N
MW404.90 g/mol
LogP5.90
Rot. Bonds2

About (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

(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 (PubChem CID 135911245) has the molecular formula C24H21ClN2O2 and a molecular weight of 404.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135911245
Molecular FormulaC24H21ClN2O2
Molecular Weight404.90 g/mol
Exact Mass404.13
IUPAC Name(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
SMILESCc1ccccc1[C@@H]1C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)Nc2onc(C)c21
InChIInChI=1S/C24H21ClN2O2/c1-13-5-3-4-6-18(13)22-21-14(2)27-29-24(21)26-19-11-16(12-20(28)23(19)22)15-7-9-17(25)10-8-15/h3-10,16,22,26H,11-12H2,1-2H3/t16-,22-/m0/s1
InChIKeyPGAJYXAIGKQJDG-AOMKIAJQSA-N
XLogP5.90
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.90
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
7-(4-chlorophenyl)-3-methyl-4-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135910946
(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
(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
7-(4-chlorophenyl)-3-methyl-4-(2,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135910960
(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
(4R,7R)-7-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911276
(4S,7R)-7-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911275
7-(4-chlorophenyl)-4-(4-ethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135910955
(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
(4S,7S)-7-(4-hydroxyphenyl)-4-(2-methoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135906210
(4R,7R)-7-(4-chlorophenyl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911284

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccccc1[C@@H]1C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)Nc2onc(C)c21.
What is the InChIKey of (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?
The InChIKey is PGAJYXAIGKQJDG-AOMKIAJQSA-N. The full InChI is InChI=1S/C24H21ClN2O2/c1-13-5-3-4-6-18(13)22-21-14(2)27-29-24(21)26-19-11-16(12-20(28)23(19)22)15-7-9-17(25)10-8-15/h3-10,16,22,26H,11-12H2,1-2H3/t16-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 404.90 g/mol, XLogP of 5.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135911245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).