(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

C24H24F2N2O2 — CID 91273995

IUPAC(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
SMILESO=C1OC[C@@H]2C(C=Cc3ccc(-c4cc(F)cc(F)c4)cn3)C3CCCCC3CN12
InChIInChI=1S/C24H24F2N2O2/c25-18-9-17(10-19(26)11-18)15-5-6-20(27-12-15)7-8-22-21-4-2-1-3-16(21)13-28-23(22)14-30-24(28)29/h5-12,16,21-23H,1-4,13-14H2/t16?,21?,22?,23-/m1/s1
InChIKeyOUJQMTVJNLESHU-QMOOBNMSSA-N
MW410.46 g/mol
LogP5.30
Rot. Bonds3

About (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

(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 (PubChem CID 91273995) has the molecular formula C24H24F2N2O2 and a molecular weight of 410.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91273995
Molecular FormulaC24H24F2N2O2
Molecular Weight410.46 g/mol
Exact Mass410.18
IUPAC Name(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
SMILESO=C1OC[C@@H]2C(C=Cc3ccc(-c4cc(F)cc(F)c4)cn3)C3CCCCC3CN12
InChIInChI=1S/C24H24F2N2O2/c25-18-9-17(10-19(26)11-18)15-5-6-20(27-12-15)7-8-22-21-4-2-1-3-16(21)13-28-23(22)14-30-24(28)29/h5-12,16,21-23H,1-4,13-14H2/t16?,21?,22?,23-/m1/s1
InChIKeyOUJQMTVJNLESHU-QMOOBNMSSA-N
XLogP5.30
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.46
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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
(3R,3aS,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 142820781
(3R,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 148567975
(4S)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 143261960
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
(3S,3aS,4S,4aR,9aS)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one
CID 148747411
4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c][1,2]thiazole 2,2-dioxide
CID 143653920
(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
(3S,4S,4aR,8aR,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;acetylene;ethyl formate
CID 143674052
5-(3-fluorophenyl)-2-[(E)-2-(3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethenyl]pyridine
CID 143653955
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
5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinoxaline
CID 143653819

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1OC[C@@H]2C(C=Cc3ccc(-c4cc(F)cc(F)c4)cn3)C3CCCCC3CN12.
What is the InChIKey of (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?
The InChIKey is OUJQMTVJNLESHU-QMOOBNMSSA-N. The full InChI is InChI=1S/C24H24F2N2O2/c25-18-9-17(10-19(26)11-18)15-5-6-20(27-12-15)7-8-22-21-4-2-1-3-16(21)13-28-23(22)14-30-24(28)29/h5-12,16,21-23H,1-4,13-14H2/t16?,21?,22?,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 410.46 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91273995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).