(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

C49H56F3N5O4 — CID 158582383

IUPAC(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
SMILESC.C.O=C1OC[C@@H]2C(/C=C/c3ccc(-c4cc(F)cc(F)c4)cn3)C3CCCCC3CN12.O=C1OC[C@@H]2C(/C=C/c3ncc(-c4cccc(F)c4)cn3)C3CCCCC3CN12
InChIInChI=1S/C24H24F2N2O2.C23H24FN3O2.2CH4/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;24-18-6-3-5-15(10-18)17-11-25-22(26-12-17)9-8-20-19-7-2-1-4-16(19)13-27-21(20)14-29-23(27)28;;/h5-12,16,21-23H,1-4,13-14H2;3,5-6,8-12,16,19-21H,1-2,4,7,13-14H2;2*1H4/b8-7+;9-8+;;/t16?,21?,22?,23-;16?,19?,20?,21-;;/m11../s1
InChIKeyHTKIGHUUYVRYEX-ILHDSABPSA-N
MW836.01 g/mol
LogP11.12
Rot. Bonds6

About (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

(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 (PubChem CID 158582383) has the molecular formula C49H56F3N5O4 and a molecular weight of 836.01 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158582383
Molecular FormulaC49H56F3N5O4
Molecular Weight836.01 g/mol
Exact Mass835.43
IUPAC Name(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
SMILESC.C.O=C1OC[C@@H]2C(/C=C/c3ccc(-c4cc(F)cc(F)c4)cn3)C3CCCCC3CN12.O=C1OC[C@@H]2C(/C=C/c3ncc(-c4cccc(F)c4)cn3)C3CCCCC3CN12
InChIInChI=1S/C24H24F2N2O2.C23H24FN3O2.2CH4/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;24-18-6-3-5-15(10-18)17-11-25-22(26-12-17)9-8-20-19-7-2-1-4-16(19)13-27-21(20)14-29-23(27)28;;/h5-12,16,21-23H,1-4,13-14H2;3,5-6,8-12,16,19-21H,1-2,4,7,13-14H2;2*1H4/b8-7+;9-8+;;/t16?,21?,22?,23-;16?,19?,20?,21-;;/m11../s1
InChIKeyHTKIGHUUYVRYEX-ILHDSABPSA-N
XLogP11.12
TPSA97.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.01
LogP ≤ 511.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C.C.O=C1OC[C@@H]2C(/C=C/c3ccc(-c4cc(F)cc(F)c4)cn3)C3CCCCC3CN12.O=C1OC[C@@H]2C(/C=C/c3ncc(-c4cccc(F)c4)cn3)C3CCCCC3CN12.
What is the InChIKey of (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?
The InChIKey is HTKIGHUUYVRYEX-ILHDSABPSA-N. The full InChI is InChI=1S/C24H24F2N2O2.C23H24FN3O2.2CH4/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;24-18-6-3-5-15(10-18)17-11-25-22(26-12-17)9-8-20-19-7-2-1-4-16(19)13-27-21(20)14-29-23(27)28;;/h5-12,16,21-23H,1-4,13-14H2;3,5-6,8-12,16,19-21H,1-2,4,7,13-14H2;2*1H4/b8-7+;9-8+;;/t16?,21?,22?,23-;16?,19?,20?,21-;;/m11../s1.
What are the key properties of (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?
(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 has a molecular weight of 836.01 g/mol, XLogP of 11.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158582383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).