10-[(E)-2-[6-(3-fluorophenyl)pyridazin-3-yl]ethenyl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one

C23H18FN3O2 — CID 71177895

IUPAC10-[(E)-2-[6-(3-fluorophenyl)pyridazin-3-yl]ethenyl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one
SMILESO=C1OCC2C(/C=C/c3ccc(-c4cccc(F)c4)nn3)c3ccccc3CN12
InChIInChI=1S/C23H18FN3O2/c24-17-6-3-5-15(12-17)21-11-9-18(25-26-21)8-10-20-19-7-2-1-4-16(19)13-27-22(20)14-29-23(27)28/h1-12,20,22H,13-14H2/b10-8+
InChIKeyHNDRSUCHBGAXPO-CSKARUKUSA-N
MW387.41 g/mol
LogP4.41
Rot. Bonds3

About 10-[(E)-2-[6-(3-fluorophenyl)pyridazin-3-yl]ethenyl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one

10-[(E)-2-[6-(3-fluorophenyl)pyridazin-3-yl]ethenyl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one (PubChem CID 71177895) has the molecular formula C23H18FN3O2 and a molecular weight of 387.41 g/mol. Its IUPAC name is 10-[(E)-2-[6-(3-fluorophenyl)pyridazin-3-yl]ethenyl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one.

Molecular Properties

Compound Name10-[(E)-2-[6-(3-fluorophenyl)pyridazin-3-yl]ethenyl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one
PubChem CID71177895
Molecular FormulaC23H18FN3O2
Molecular Weight387.41 g/mol
Exact Mass387.14
IUPAC Name10-[(E)-2-[6-(3-fluorophenyl)pyridazin-3-yl]ethenyl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one
SMILESO=C1OCC2C(/C=C/c3ccc(-c4cccc(F)c4)nn3)c3ccccc3CN12
InChIInChI=1S/C23H18FN3O2/c24-17-6-3-5-15(12-17)21-11-9-18(25-26-21)8-10-20-19-7-2-1-4-16(19)13-27-22(20)14-29-23(27)28/h1-12,20,22H,13-14H2/b10-8+
InChIKeyHNDRSUCHBGAXPO-CSKARUKUSA-N
XLogP4.41
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
(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-[6-(3-fluorophenyl)-3-pyridinyl]ethenyl]-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one
CID 23641834
(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
(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
3-(chloromethyl)-6-(3-fluorophenyl)pyridazine
CID 176989487
7-[4-(3-fluorophenyl)phenyl]sulfonyl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 171385291
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
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
2-(3-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-5-amine
CID 117128450

Frequently Asked Questions

What is the IUPAC name of 10-[(E)-2-[6-(3-fluorophenyl)pyridazin-3-yl]ethenyl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one?
The IUPAC name of 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) is 10-[(E)-2-[6-(3-fluorophenyl)pyridazin-3-yl]ethenyl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one.
What is the SMILES notation for 10-[(E)-2-[6-(3-fluorophenyl)pyridazin-3-yl]ethenyl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one?
The canonical SMILES for 10-[(E)-2-[6-(3-fluorophenyl)pyridazin-3-yl]ethenyl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one is O=C1OCC2C(/C=C/c3ccc(-c4cccc(F)c4)nn3)c3ccccc3CN12.
What is the InChIKey of 10-[(E)-2-[6-(3-fluorophenyl)pyridazin-3-yl]ethenyl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one?
The InChIKey is HNDRSUCHBGAXPO-CSKARUKUSA-N. The full InChI is InChI=1S/C23H18FN3O2/c24-17-6-3-5-15(12-17)21-11-9-18(25-26-21)8-10-20-19-7-2-1-4-16(19)13-27-22(20)14-29-23(27)28/h1-12,20,22H,13-14H2/b10-8+.
What are the key properties of 10-[(E)-2-[6-(3-fluorophenyl)pyridazin-3-yl]ethenyl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one?
10-[(E)-2-[6-(3-fluorophenyl)pyridazin-3-yl]ethenyl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one has a molecular weight of 387.41 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(E)-2-[6-(3-fluorophenyl)pyridazin-3-yl]ethenyl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one is sourced from PubChem (CID 71177895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).