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

C25H24N2O4 — CID 135928300

IUPAC(4R,7S)-4-(2-ethoxyphenyl)-7-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
SMILESCCOc1ccccc1[C@H]1C2=C(C[C@H](c3ccc(O)cc3)CC2=O)Nc2onc(C)c21
InChIInChI=1S/C25H24N2O4/c1-3-30-21-7-5-4-6-18(21)23-22-14(2)27-31-25(22)26-19-12-16(13-20(29)24(19)23)15-8-10-17(28)11-9-15/h4-11,16,23,26,28H,3,12-13H2,1-2H3/t16-,23+/m0/s1
InChIKeyHPIOBDWAVIWUCY-QMHKHESXSA-N
MW416.48 g/mol
LogP5.05
Rot. Bonds4

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

(4R,7S)-4-(2-ethoxyphenyl)-7-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one (PubChem CID 135928300) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is (4R,7S)-4-(2-ethoxyphenyl)-7-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one.

Molecular Properties

Compound Name(4R,7S)-4-(2-ethoxyphenyl)-7-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
PubChem CID135928300
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name(4R,7S)-4-(2-ethoxyphenyl)-7-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
SMILESCCOc1ccccc1[C@H]1C2=C(C[C@H](c3ccc(O)cc3)CC2=O)Nc2onc(C)c21
InChIInChI=1S/C25H24N2O4/c1-3-30-21-7-5-4-6-18(21)23-22-14(2)27-31-25(22)26-19-12-16(13-20(29)24(19)23)15-8-10-17(28)11-9-15/h4-11,16,23,26,28H,3,12-13H2,1-2H3/t16-,23+/m0/s1
InChIKeyHPIOBDWAVIWUCY-QMHKHESXSA-N
XLogP5.05
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

(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)-4-(2-ethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 136689458
(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,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
(4R,7S)-4-(4-ethoxyphenyl)-7-(2-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 136689540
(4S,7S)-7-(4-hydroxyphenyl)-3-methyl-4-(2,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 136746349
7-(3,4-dimethoxyphenyl)-4-(2-methoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135910988
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-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911328
(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
(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

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-4-(2-ethoxyphenyl)-7-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one?
The IUPAC name of (4R,7S)-4-(2-ethoxyphenyl)-7-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one (CID 135928300) is (4R,7S)-4-(2-ethoxyphenyl)-7-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one.
What is the SMILES notation for (4R,7S)-4-(2-ethoxyphenyl)-7-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one?
The canonical SMILES for (4R,7S)-4-(2-ethoxyphenyl)-7-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one is CCOc1ccccc1[C@H]1C2=C(C[C@H](c3ccc(O)cc3)CC2=O)Nc2onc(C)c21.
What is the InChIKey of (4R,7S)-4-(2-ethoxyphenyl)-7-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one?
The InChIKey is HPIOBDWAVIWUCY-QMHKHESXSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-3-30-21-7-5-4-6-18(21)23-22-14(2)27-31-25(22)26-19-12-16(13-20(29)24(19)23)15-8-10-17(28)11-9-15/h4-11,16,23,26,28H,3,12-13H2,1-2H3/t16-,23+/m0/s1.
What are the key properties of (4R,7S)-4-(2-ethoxyphenyl)-7-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one?
(4R,7S)-4-(2-ethoxyphenyl)-7-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one has a molecular weight of 416.48 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-4-(2-ethoxyphenyl)-7-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one is sourced from PubChem (CID 135928300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).