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

C21H18N2O3S — CID 136871313

IUPAC(4R,7S)-7-(4-hydroxyphenyl)-3-methyl-4-thiophen-2-yl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
SMILESCc1noc2c1[C@@H](c1cccs1)C1=C(C[C@H](c3ccc(O)cc3)CC1=O)N2
InChIInChI=1S/C21H18N2O3S/c1-11-18-20(17-3-2-8-27-17)19-15(22-21(18)26-23-11)9-13(10-16(19)25)12-4-6-14(24)7-5-12/h2-8,13,20,22,24H,9-10H2,1H3/t13-,20+/m0/s1
InChIKeyJGYIUOVMWBOWAM-RNODOKPDSA-N
MW378.45 g/mol
LogP4.71
Rot. Bonds2

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

(4R,7S)-7-(4-hydroxyphenyl)-3-methyl-4-thiophen-2-yl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one (PubChem CID 136871313) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is (4R,7S)-7-(4-hydroxyphenyl)-3-methyl-4-thiophen-2-yl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one.

Molecular Properties

Compound Name(4R,7S)-7-(4-hydroxyphenyl)-3-methyl-4-thiophen-2-yl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
PubChem CID136871313
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name(4R,7S)-7-(4-hydroxyphenyl)-3-methyl-4-thiophen-2-yl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
SMILESCc1noc2c1[C@@H](c1cccs1)C1=C(C[C@H](c3ccc(O)cc3)CC1=O)N2
InChIInChI=1S/C21H18N2O3S/c1-11-18-20(17-3-2-8-27-17)19-15(22-21(18)26-23-11)9-13(10-16(19)25)12-4-6-14(24)7-5-12/h2-8,13,20,22,24H,9-10H2,1H3/t13-,20+/m0/s1
InChIKeyJGYIUOVMWBOWAM-RNODOKPDSA-N
XLogP4.71
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R,7S)-7-(4-hydroxyphenyl)-3-methyl-4-thiophen-2-yl-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
4-(4-hydroxyphenyl)-7-(4-methoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135653540
(4R,7R)-4-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 136746372
(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
4-(3,4-dichlorophenyl)-7-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135652805
(4S,7R)-7-(4-hydroxyphenyl)-3-methyl-4-(4-propan-2-ylphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911439
(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
methyl 4-[(4R,7S)-7-(4-hydroxyphenyl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-4-yl]benzoate
CID 135906162
(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,7S)-4-(3,4-dimethoxyphenyl)-7-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 136746389
(4S,7R)-4-(3,4-dimethoxyphenyl)-7-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 136746390
(4S,7S)-4-(4-bromo-3-fluorophenyl)-7-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 136689397

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-7-(4-hydroxyphenyl)-3-methyl-4-thiophen-2-yl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one?
The IUPAC name of (4R,7S)-7-(4-hydroxyphenyl)-3-methyl-4-thiophen-2-yl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one (CID 136871313) is (4R,7S)-7-(4-hydroxyphenyl)-3-methyl-4-thiophen-2-yl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one.
What is the SMILES notation for (4R,7S)-7-(4-hydroxyphenyl)-3-methyl-4-thiophen-2-yl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one?
The canonical SMILES for (4R,7S)-7-(4-hydroxyphenyl)-3-methyl-4-thiophen-2-yl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one is Cc1noc2c1[C@@H](c1cccs1)C1=C(C[C@H](c3ccc(O)cc3)CC1=O)N2.
What is the InChIKey of (4R,7S)-7-(4-hydroxyphenyl)-3-methyl-4-thiophen-2-yl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one?
The InChIKey is JGYIUOVMWBOWAM-RNODOKPDSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-11-18-20(17-3-2-8-27-17)19-15(22-21(18)26-23-11)9-13(10-16(19)25)12-4-6-14(24)7-5-12/h2-8,13,20,22,24H,9-10H2,1H3/t13-,20+/m0/s1.
What are the key properties of (4R,7S)-7-(4-hydroxyphenyl)-3-methyl-4-thiophen-2-yl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one?
(4R,7S)-7-(4-hydroxyphenyl)-3-methyl-4-thiophen-2-yl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one has a molecular weight of 378.45 g/mol, XLogP of 4.71, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-7-(4-hydroxyphenyl)-3-methyl-4-thiophen-2-yl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one is sourced from PubChem (CID 136871313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).