(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

C26H26N2O3 — CID 135911439

IUPAC(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
SMILESCc1noc2c1[C@H](c1ccc(C(C)C)cc1)C1=C(C[C@@H](c3ccc(O)cc3)CC1=O)N2
InChIInChI=1S/C26H26N2O3/c1-14(2)16-4-6-18(7-5-16)24-23-15(3)28-31-26(23)27-21-12-19(13-22(30)25(21)24)17-8-10-20(29)11-9-17/h4-11,14,19,24,27,29H,12-13H2,1-3H3/t19-,24+/m1/s1
InChIKeyJZSUKINEHDPONO-DVECYGJZSA-N
MW414.51 g/mol
LogP5.77
Rot. Bonds3

About (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

(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 (PubChem CID 135911439) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135911439
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name(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
SMILESCc1noc2c1[C@H](c1ccc(C(C)C)cc1)C1=C(C[C@@H](c3ccc(O)cc3)CC1=O)N2
InChIInChI=1S/C26H26N2O3/c1-14(2)16-4-6-18(7-5-16)24-23-15(3)28-31-26(23)27-21-12-19(13-22(30)25(21)24)17-8-10-20(29)11-9-17/h4-11,14,19,24,27,29H,12-13H2,1-3H3/t19-,24+/m1/s1
InChIKeyJZSUKINEHDPONO-DVECYGJZSA-N
XLogP5.77
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 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-(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
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
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,7R)-4-(4-chloro-3-fluorophenyl)-7-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135906193
(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
(4R,7S)-7-(4-chlorophenyl)-3-methyl-4-(4-methylphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911238
(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
7-(4-chlorophenyl)-3-methyl-4-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135910946

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1noc2c1[C@H](c1ccc(C(C)C)cc1)C1=C(C[C@@H](c3ccc(O)cc3)CC1=O)N2.
What is the InChIKey of (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?
The InChIKey is JZSUKINEHDPONO-DVECYGJZSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-14(2)16-4-6-18(7-5-16)24-23-15(3)28-31-26(23)27-21-12-19(13-22(30)25(21)24)17-8-10-20(29)11-9-17/h4-11,14,19,24,27,29H,12-13H2,1-3H3/t19-,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 414.51 g/mol, XLogP of 5.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135911439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).