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

C25H24N2O5 — CID 136689529

IUPAC(4S,7R)-4-(2,5-dimethoxyphenyl)-7-(2-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
SMILESCOc1ccc(OC)c([C@@H]2C3=C(C[C@@H](c4ccccc4O)CC3=O)Nc3onc(C)c32)c1
InChIInChI=1S/C25H24N2O5/c1-13-22-23(17-12-15(30-2)8-9-21(17)31-3)24-18(26-25(22)32-27-13)10-14(11-20(24)29)16-6-4-5-7-19(16)28/h4-9,12,14,23,26,28H,10-11H2,1-3H3/t14-,23+/m1/s1
InChIKeyRDCNYYGMDFXXCQ-FATZIPQQSA-N
MW432.48 g/mol
LogP4.66
Rot. Bonds4

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

(4S,7R)-4-(2,5-dimethoxyphenyl)-7-(2-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one (PubChem CID 136689529) has the molecular formula C25H24N2O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is (4S,7R)-4-(2,5-dimethoxyphenyl)-7-(2-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one.

Molecular Properties

Compound Name(4S,7R)-4-(2,5-dimethoxyphenyl)-7-(2-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
PubChem CID136689529
Molecular FormulaC25H24N2O5
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC Name(4S,7R)-4-(2,5-dimethoxyphenyl)-7-(2-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
SMILESCOc1ccc(OC)c([C@@H]2C3=C(C[C@@H](c4ccccc4O)CC3=O)Nc3onc(C)c32)c1
InChIInChI=1S/C25H24N2O5/c1-13-22-23(17-12-15(30-2)8-9-21(17)31-3)24-18(26-25(22)32-27-13)10-14(11-20(24)29)16-6-4-5-7-19(16)28/h4-9,12,14,23,26,28H,10-11H2,1-3H3/t14-,23+/m1/s1
InChIKeyRDCNYYGMDFXXCQ-FATZIPQQSA-N
XLogP4.66
TPSA93.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4S,7R)-4-(2,5-dimethoxyphenyl)-7-(2-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

(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
4-(2,4-dimethoxyphenyl)-3-methyl-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135910939
(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
(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,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
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,7S)-4-(2,4-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911397
(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,7R)-4-(3,4-dichlorophenyl)-7-(2-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 136743560
(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-(4-methoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135910986
(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

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-4-(2,5-dimethoxyphenyl)-7-(2-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one?
The IUPAC name of (4S,7R)-4-(2,5-dimethoxyphenyl)-7-(2-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one (CID 136689529) is (4S,7R)-4-(2,5-dimethoxyphenyl)-7-(2-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one.
What is the SMILES notation for (4S,7R)-4-(2,5-dimethoxyphenyl)-7-(2-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one?
The canonical SMILES for (4S,7R)-4-(2,5-dimethoxyphenyl)-7-(2-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one is COc1ccc(OC)c([C@@H]2C3=C(C[C@@H](c4ccccc4O)CC3=O)Nc3onc(C)c32)c1.
What is the InChIKey of (4S,7R)-4-(2,5-dimethoxyphenyl)-7-(2-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one?
The InChIKey is RDCNYYGMDFXXCQ-FATZIPQQSA-N. The full InChI is InChI=1S/C25H24N2O5/c1-13-22-23(17-12-15(30-2)8-9-21(17)31-3)24-18(26-25(22)32-27-13)10-14(11-20(24)29)16-6-4-5-7-19(16)28/h4-9,12,14,23,26,28H,10-11H2,1-3H3/t14-,23+/m1/s1.
What are the key properties of (4S,7R)-4-(2,5-dimethoxyphenyl)-7-(2-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one?
(4S,7R)-4-(2,5-dimethoxyphenyl)-7-(2-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one has a molecular weight of 432.48 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-4-(2,5-dimethoxyphenyl)-7-(2-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one is sourced from PubChem (CID 136689529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).