(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

C25H24N2O4 — CID 135883568

IUPAC(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
SMILESCOc1ccc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3onc(C)c32)c(OC)c1
InChIInChI=1S/C25H24N2O4/c1-14-22-23(18-10-9-17(29-2)13-21(18)30-3)24-19(26-25(22)31-27-14)11-16(12-20(24)28)15-7-5-4-6-8-15/h4-10,13,16,23,26H,11-12H2,1-3H3/t16-,23+/m0/s1
InChIKeyKWIKLGNANPSWCN-QMHKHESXSA-N
MW416.48 g/mol
LogP4.96
Rot. Bonds4

About (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

(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 (PubChem CID 135883568) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135883568
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name(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
SMILESCOc1ccc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3onc(C)c32)c(OC)c1
InChIInChI=1S/C25H24N2O4/c1-14-22-23(18-10-9-17(29-2)13-21(18)30-3)24-19(26-25(22)31-27-14)11-16(12-20(24)28)15-7-5-4-6-8-15/h4-10,13,16,23,26H,11-12H2,1-3H3/t16-,23+/m0/s1
InChIKeyKWIKLGNANPSWCN-QMHKHESXSA-N
XLogP4.96
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(2,5-dimethoxyphenyl)-3-methyl-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 136746367
(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
(4S,7R)-7-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911308
(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)-7-(3,4-dimethoxyphenyl)-3-methyl-4-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911331
(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
(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)-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-(4-chlorophenyl)-3-methyl-4-(2,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135910960
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3onc(C)c32)c(OC)c1.
What is the InChIKey of (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?
The InChIKey is KWIKLGNANPSWCN-QMHKHESXSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-14-22-23(18-10-9-17(29-2)13-21(18)30-3)24-19(26-25(22)31-27-14)11-16(12-20(24)28)15-7-5-4-6-8-15/h4-10,13,16,23,26H,11-12H2,1-3H3/t16-,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 416.48 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135883568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).