(1S,9bR)-8-bromo-1-[2-(difluoromethoxy)phenyl]-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one

C18H14BrF2NO2 — CID 122627595

IUPAC(1S,9bR)-8-bromo-1-[2-(difluoromethoxy)phenyl]-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one
SMILESO=C1c2ccc(Br)cc2[C@H]2[C@H](c3ccccc3OC(F)F)CCN12
InChIInChI=1S/C18H14BrF2NO2/c19-10-5-6-13-14(9-10)16-12(7-8-22(16)17(13)23)11-3-1-2-4-15(11)24-18(20)21/h1-6,9,12,16,18H,7-8H2/t12-,16+/m0/s1
InChIKeyLEZCYPSQVCCABY-BLLLJJGKSA-N
MW394.22 g/mol
LogP4.73
Rot. Bonds3

About (1S,9bR)-8-bromo-1-[2-(difluoromethoxy)phenyl]-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one

(1S,9bR)-8-bromo-1-[2-(difluoromethoxy)phenyl]-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one (PubChem CID 122627595) has the molecular formula C18H14BrF2NO2 and a molecular weight of 394.22 g/mol. Its IUPAC name is (1S,9bR)-8-bromo-1-[2-(difluoromethoxy)phenyl]-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one.

Molecular Properties

Compound Name(1S,9bR)-8-bromo-1-[2-(difluoromethoxy)phenyl]-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one
PubChem CID122627595
Molecular FormulaC18H14BrF2NO2
Molecular Weight394.22 g/mol
Exact Mass393.02
IUPAC Name(1S,9bR)-8-bromo-1-[2-(difluoromethoxy)phenyl]-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one
SMILESO=C1c2ccc(Br)cc2[C@H]2[C@H](c3ccccc3OC(F)F)CCN12
InChIInChI=1S/C18H14BrF2NO2/c19-10-5-6-13-14(9-10)16-12(7-8-22(16)17(13)23)11-3-1-2-4-15(11)24-18(20)21/h1-6,9,12,16,18H,7-8H2/t12-,16+/m0/s1
InChIKeyLEZCYPSQVCCABY-BLLLJJGKSA-N
XLogP4.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.22
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,9bR)-8-bromo-1-[2-(difluoromethoxy)phenyl]-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-9-bromo-1-[2-(difluoromethoxy)phenyl]-1,3,4,10b-tetrahydro-[1,4]oxazino[3,4-a]isoindol-6-one
CID 145171887
(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
(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
1-(5-bromo-2-nitrophenyl)-5-[2-(difluoromethoxy)phenyl]pyrrolidin-2-one
CID 118141727
(5S)-1-(5-bromo-2-nitrophenyl)-5-[2-(difluoromethoxy)phenyl]pyrrolidin-2-one
CID 118141854
2-(7-bromo-2-hydroxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl)-3H-isoindol-1-one
CID 19734610
5-bromo-2-[4-[8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 60581553
(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
1-[2-(difluoromethoxy)phenyl]-2-ethynylazetidine
CID 166721634
(1R,3S)-7-bromo-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
CID 118156351

Frequently Asked Questions

What is the IUPAC name of (1S,9bR)-8-bromo-1-[2-(difluoromethoxy)phenyl]-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one?
The IUPAC name of (1S,9bR)-8-bromo-1-[2-(difluoromethoxy)phenyl]-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one (CID 122627595) is (1S,9bR)-8-bromo-1-[2-(difluoromethoxy)phenyl]-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one.
What is the SMILES notation for (1S,9bR)-8-bromo-1-[2-(difluoromethoxy)phenyl]-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one?
The canonical SMILES for (1S,9bR)-8-bromo-1-[2-(difluoromethoxy)phenyl]-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one is O=C1c2ccc(Br)cc2[C@H]2[C@H](c3ccccc3OC(F)F)CCN12.
What is the InChIKey of (1S,9bR)-8-bromo-1-[2-(difluoromethoxy)phenyl]-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one?
The InChIKey is LEZCYPSQVCCABY-BLLLJJGKSA-N. The full InChI is InChI=1S/C18H14BrF2NO2/c19-10-5-6-13-14(9-10)16-12(7-8-22(16)17(13)23)11-3-1-2-4-15(11)24-18(20)21/h1-6,9,12,16,18H,7-8H2/t12-,16+/m0/s1.
What are the key properties of (1S,9bR)-8-bromo-1-[2-(difluoromethoxy)phenyl]-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one?
(1S,9bR)-8-bromo-1-[2-(difluoromethoxy)phenyl]-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one has a molecular weight of 394.22 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9bR)-8-bromo-1-[2-(difluoromethoxy)phenyl]-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one is sourced from PubChem (CID 122627595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).