(1S)-9-bromo-1-[2-(difluoromethoxy)phenyl]-1,3,4,10b-tetrahydro-[1,4]oxazino[3,4-a]isoindol-6-one

C18H14BrF2NO3 — CID 145171887

IUPAC(1S)-9-bromo-1-[2-(difluoromethoxy)phenyl]-1,3,4,10b-tetrahydro-[1,4]oxazino[3,4-a]isoindol-6-one
SMILESO=C1c2ccc(Br)cc2C2[C@H](c3ccccc3OC(F)F)OCCN12
InChIInChI=1S/C18H14BrF2NO3/c19-10-5-6-11-13(9-10)15-16(24-8-7-22(15)17(11)23)12-3-1-2-4-14(12)25-18(20)21/h1-6,9,15-16,18H,7-8H2/t15?,16-/m0/s1
InChIKeyLQVQGWDTQYCNIQ-LYKKTTPLSA-N
MW410.21 g/mol
LogP4.32
Rot. Bonds3

About (1S)-9-bromo-1-[2-(difluoromethoxy)phenyl]-1,3,4,10b-tetrahydro-[1,4]oxazino[3,4-a]isoindol-6-one

(1S)-9-bromo-1-[2-(difluoromethoxy)phenyl]-1,3,4,10b-tetrahydro-[1,4]oxazino[3,4-a]isoindol-6-one (PubChem CID 145171887) has the molecular formula C18H14BrF2NO3 and a molecular weight of 410.21 g/mol. Its IUPAC name is (1S)-9-bromo-1-[2-(difluoromethoxy)phenyl]-1,3,4,10b-tetrahydro-[1,4]oxazino[3,4-a]isoindol-6-one.

Molecular Properties

Compound Name(1S)-9-bromo-1-[2-(difluoromethoxy)phenyl]-1,3,4,10b-tetrahydro-[1,4]oxazino[3,4-a]isoindol-6-one
PubChem CID145171887
Molecular FormulaC18H14BrF2NO3
Molecular Weight410.21 g/mol
Exact Mass409.01
IUPAC Name(1S)-9-bromo-1-[2-(difluoromethoxy)phenyl]-1,3,4,10b-tetrahydro-[1,4]oxazino[3,4-a]isoindol-6-one
SMILESO=C1c2ccc(Br)cc2C2[C@H](c3ccccc3OC(F)F)OCCN12
InChIInChI=1S/C18H14BrF2NO3/c19-10-5-6-11-13(9-10)15-16(24-8-7-22(15)17(11)23)12-3-1-2-4-14(12)25-18(20)21/h1-6,9,15-16,18H,7-8H2/t15?,16-/m0/s1
InChIKeyLQVQGWDTQYCNIQ-LYKKTTPLSA-N
XLogP4.32
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.21
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,9bR)-8-bromo-1-[2-(difluoromethoxy)phenyl]-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one
CID 122627595
(1S,9bS)-1-[2-(1-fluoroethoxy)phenyl]-8-(2-morpholin-4-ylpyrimidin-5-yl)-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one
CID 134212644
(1S,9bR)-1-[2-(difluoromethoxy)-5-phenylphenyl]-8-(2-morpholin-4-ylpyrimidin-5-yl)-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one
CID 134214398
(1R,9bR)-8-[2-[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one
CID 122617164
1-(5-bromo-2-nitrophenyl)-5-[2-(difluoromethoxy)phenyl]pyrrolidin-2-one
CID 118141727
12-bromo-3-[2-(difluoromethoxy)phenyl]-11-fluoro-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
CID 118152390
(5S)-1-(5-bromo-2-nitrophenyl)-5-[2-(difluoromethoxy)phenyl]pyrrolidin-2-one
CID 118141854
(3R)-11-bromo-3-[2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one;(3S)-11-bromo-3-[2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one
CID 160803491
(2S)-2-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1,3-benzoxazin-4-one
CID 2312685
(1R,3S)-7-bromo-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
CID 118156351
N-[4-bromo-2-(difluoromethoxy)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 154963726
4-bromo-2-(difluoromethoxy)-1-methylbenzene
CID 45158712

Frequently Asked Questions

What is the IUPAC name of (1S)-9-bromo-1-[2-(difluoromethoxy)phenyl]-1,3,4,10b-tetrahydro-[1,4]oxazino[3,4-a]isoindol-6-one?
The IUPAC name of (1S)-9-bromo-1-[2-(difluoromethoxy)phenyl]-1,3,4,10b-tetrahydro-[1,4]oxazino[3,4-a]isoindol-6-one (CID 145171887) is (1S)-9-bromo-1-[2-(difluoromethoxy)phenyl]-1,3,4,10b-tetrahydro-[1,4]oxazino[3,4-a]isoindol-6-one.
What is the SMILES notation for (1S)-9-bromo-1-[2-(difluoromethoxy)phenyl]-1,3,4,10b-tetrahydro-[1,4]oxazino[3,4-a]isoindol-6-one?
The canonical SMILES for (1S)-9-bromo-1-[2-(difluoromethoxy)phenyl]-1,3,4,10b-tetrahydro-[1,4]oxazino[3,4-a]isoindol-6-one is O=C1c2ccc(Br)cc2C2[C@H](c3ccccc3OC(F)F)OCCN12.
What is the InChIKey of (1S)-9-bromo-1-[2-(difluoromethoxy)phenyl]-1,3,4,10b-tetrahydro-[1,4]oxazino[3,4-a]isoindol-6-one?
The InChIKey is LQVQGWDTQYCNIQ-LYKKTTPLSA-N. The full InChI is InChI=1S/C18H14BrF2NO3/c19-10-5-6-11-13(9-10)15-16(24-8-7-22(15)17(11)23)12-3-1-2-4-14(12)25-18(20)21/h1-6,9,15-16,18H,7-8H2/t15?,16-/m0/s1.
What are the key properties of (1S)-9-bromo-1-[2-(difluoromethoxy)phenyl]-1,3,4,10b-tetrahydro-[1,4]oxazino[3,4-a]isoindol-6-one?
(1S)-9-bromo-1-[2-(difluoromethoxy)phenyl]-1,3,4,10b-tetrahydro-[1,4]oxazino[3,4-a]isoindol-6-one has a molecular weight of 410.21 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-9-bromo-1-[2-(difluoromethoxy)phenyl]-1,3,4,10b-tetrahydro-[1,4]oxazino[3,4-a]isoindol-6-one is sourced from PubChem (CID 145171887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).