10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one

C24H19FN2O2 — CID 66933169

IUPAC10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one
SMILESO=C1OCC2C(/C=C/c3ccc(-c4cccc(F)c4)cn3)c3ccccc3CN12
InChIInChI=1S/C24H19FN2O2/c25-19-6-3-5-16(12-19)17-8-9-20(26-13-17)10-11-22-21-7-2-1-4-18(21)14-27-23(22)15-29-24(27)28/h1-13,22-23H,14-15H2/b11-10+
InChIKeySQBQYARRKUHFRI-ZHACJKMWSA-N
MW386.43 g/mol
LogP5.02
Rot. Bonds3

About 10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one

10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one (PubChem CID 66933169) has the molecular formula C24H19FN2O2 and a molecular weight of 386.43 g/mol. Its IUPAC name is 10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one.

Molecular Properties

Compound Name10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one
PubChem CID66933169
Molecular FormulaC24H19FN2O2
Molecular Weight386.43 g/mol
Exact Mass386.14
IUPAC Name10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one
SMILESO=C1OCC2C(/C=C/c3ccc(-c4cccc(F)c4)cn3)c3ccccc3CN12
InChIInChI=1S/C24H19FN2O2/c25-19-6-3-5-16(12-19)17-8-9-20(26-13-17)10-11-22-21-7-2-1-4-18(21)14-27-23(22)15-29-24(27)28/h1-13,22-23H,14-15H2/b11-10+
InChIKeySQBQYARRKUHFRI-ZHACJKMWSA-N
XLogP5.02
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.43
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

10-[(E)-2-[6-(3-fluorophenyl)pyridazin-3-yl]ethenyl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one
CID 71177895
(10aR)-10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one
CID 23641885
(10aR)-10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-10a-methanimidoyl-5,10-dihydro-1H-[1,3]oxazolo[3,4-b]isoquinolin-3-one
CID 143497151
(10aR)-10-[(E)-2-[6-(3-fluorophenyl)-3-pyridinyl]ethenyl]-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one
CID 23641834
(10aS)-10-[(E)-2-[5-(3,5-difluorophenyl)-2-pyridinyl]ethenyl]-1,5,5a,6,7,8,9,9a,10,10a-decahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one;(10aS)-10-[(E)-2-[5-(3-fluorophenyl)pyrimidin-2-yl]ethenyl]-1,5,5a,6,7,8,9,9a,10,10a-decahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one;methane
CID 158582383
(10aS)-10-[2-[5-(3,5-difluorophenyl)-2-pyridinyl]ethenyl]-1,5,5a,6,7,8,9,9a,10,10a-decahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one
CID 91273995
2-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-3H-benzo[f]isoindol-1-one
CID 20709622
4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2-methyl-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 53492367
(Z)-[(3Z)-3-(aminomethylidene)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-ylidene]methanamine
CID 143653790
4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 143025686
(3R)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one
CID 10177618
N-[(5aR,7R,9aR,10S)-10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-oxo-5,5a,6,7,8,9,9a,10-octahydro-2H-benzo[g]isoquinolin-7-yl]formamide
CID 87202516

Frequently Asked Questions

What is the IUPAC name of 10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one?
The IUPAC name of 10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one (CID 66933169) is 10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one.
What is the SMILES notation for 10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one?
The canonical SMILES for 10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one is O=C1OCC2C(/C=C/c3ccc(-c4cccc(F)c4)cn3)c3ccccc3CN12.
What is the InChIKey of 10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one?
The InChIKey is SQBQYARRKUHFRI-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H19FN2O2/c25-19-6-3-5-16(12-19)17-8-9-20(26-13-17)10-11-22-21-7-2-1-4-18(21)14-27-23(22)15-29-24(27)28/h1-13,22-23H,14-15H2/b11-10+.
What are the key properties of 10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one?
10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one has a molecular weight of 386.43 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one is sourced from PubChem (CID 66933169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).