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

C17H15ClN2O2 — CID 135899877

IUPAC(4S)-4-(3-chlorophenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
SMILESCc1noc2c1[C@H](c1cccc(Cl)c1)C1=C(CCCC1=O)N2
InChIInChI=1S/C17H15ClN2O2/c1-9-14-15(10-4-2-5-11(18)8-10)16-12(6-3-7-13(16)21)19-17(14)22-20-9/h2,4-5,8,15,19H,3,6-7H2,1H3/t15-/m0/s1
InChIKeyMFVDTIIAZBXVMG-HNNXBMFYSA-N
MW314.77 g/mol
LogP4.20
Rot. Bonds1

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

(4S)-4-(3-chlorophenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one (PubChem CID 135899877) has the molecular formula C17H15ClN2O2 and a molecular weight of 314.77 g/mol. Its IUPAC name is (4S)-4-(3-chlorophenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one.

Molecular Properties

Compound Name(4S)-4-(3-chlorophenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
PubChem CID135899877
Molecular FormulaC17H15ClN2O2
Molecular Weight314.77 g/mol
Exact Mass314.08
IUPAC Name(4S)-4-(3-chlorophenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
SMILESCc1noc2c1[C@H](c1cccc(Cl)c1)C1=C(CCCC1=O)N2
InChIInChI=1S/C17H15ClN2O2/c1-9-14-15(10-4-2-5-11(18)8-10)16-12(6-3-7-13(16)21)19-17(14)22-20-9/h2,4-5,8,15,19H,3,6-7H2,1H3/t15-/m0/s1
InChIKeyMFVDTIIAZBXVMG-HNNXBMFYSA-N
XLogP4.20
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-4-(3-methoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135904141
(4S)-3-methyl-4-(4-propan-2-ylphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135925055
(4S)-3-methyl-4-(3,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135899884
(4R)-4-(3-chlorophenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27878182
4-(4-hydroxy-3,5-dimethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135653491
(4R)-3-methyl-4-thiophen-2-yl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135950593
(4S,7R)-4-(3-chlorophenyl)-7-(2,5-dimethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 136746378
(4S)-3-methyl-4-(2,3,4-trimethoxyphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135897675
(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
7-(4-chlorophenyl)-3-methyl-4-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135910946
(10S)-10-(3-chlorophenyl)-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinoline-9,11-dione
CID 51450857
(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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-chlorophenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one?
The IUPAC name of (4S)-4-(3-chlorophenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one (CID 135899877) is (4S)-4-(3-chlorophenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one.
What is the SMILES notation for (4S)-4-(3-chlorophenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one?
The canonical SMILES for (4S)-4-(3-chlorophenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one is Cc1noc2c1[C@H](c1cccc(Cl)c1)C1=C(CCCC1=O)N2.
What is the InChIKey of (4S)-4-(3-chlorophenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one?
The InChIKey is MFVDTIIAZBXVMG-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H15ClN2O2/c1-9-14-15(10-4-2-5-11(18)8-10)16-12(6-3-7-13(16)21)19-17(14)22-20-9/h2,4-5,8,15,19H,3,6-7H2,1H3/t15-/m0/s1.
What are the key properties of (4S)-4-(3-chlorophenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one?
(4S)-4-(3-chlorophenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one has a molecular weight of 314.77 g/mol, XLogP of 4.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-chlorophenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one is sourced from PubChem (CID 135899877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).