(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

C24H22N2O4 — CID 135906210

IUPAC(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
SMILESCOc1ccccc1[C@@H]1C2=C(C[C@H](c3ccc(O)cc3)CC2=O)Nc2onc(C)c21
InChIInChI=1S/C24H22N2O4/c1-13-21-22(17-5-3-4-6-20(17)29-2)23-18(25-24(21)30-26-13)11-15(12-19(23)28)14-7-9-16(27)10-8-14/h3-10,15,22,25,27H,11-12H2,1-2H3/t15-,22-/m0/s1
InChIKeyCTARWZAPAWAXRO-NYHFZMIOSA-N
MW402.45 g/mol
LogP4.66
Rot. Bonds3

About (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

(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 (PubChem CID 135906210) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135906210
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name(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
SMILESCOc1ccccc1[C@@H]1C2=C(C[C@H](c3ccc(O)cc3)CC2=O)Nc2onc(C)c21
InChIInChI=1S/C24H22N2O4/c1-13-21-22(17-5-3-4-6-20(17)29-2)23-18(25-24(21)30-26-13)11-15(12-19(23)28)14-7-9-16(27)10-8-14/h3-10,15,22,25,27H,11-12H2,1-2H3/t15-,22-/m0/s1
InChIKeyCTARWZAPAWAXRO-NYHFZMIOSA-N
XLogP4.66
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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,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-(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
(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)-7-(4-hydroxyphenyl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911446
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-(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
(4R,7S)-4-(2,5-dimethoxyphenyl)-3-methyl-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 136746367
(4R,7S)-4-(2,4-dimethoxyphenyl)-3-methyl-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135883568

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccccc1[C@@H]1C2=C(C[C@H](c3ccc(O)cc3)CC2=O)Nc2onc(C)c21.
What is the InChIKey of (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?
The InChIKey is CTARWZAPAWAXRO-NYHFZMIOSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-13-21-22(17-5-3-4-6-20(17)29-2)23-18(25-24(21)30-26-13)11-15(12-19(23)28)14-7-9-16(27)10-8-14/h3-10,15,22,25,27H,11-12H2,1-2H3/t15-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 402.45 g/mol, XLogP of 4.66, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135906210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).