5-bromo-1'-(2,2-difluoroethyl)-7-methylspiro[2H-isoindole-3,4'-piperidine]-1-one

C15H17BrF2N2O — CID 129071393

IUPAC5-bromo-1'-(2,2-difluoroethyl)-7-methylspiro[2H-isoindole-3,4'-piperidine]-1-one
SMILESCc1cc(Br)cc2c1C(=O)NC21CCN(CC(F)F)CC1
InChIInChI=1S/C15H17BrF2N2O/c1-9-6-10(16)7-11-13(9)14(21)19-15(11)2-4-20(5-3-15)8-12(17)18/h6-7,12H,2-5,8H2,1H3,(H,19,21)
InChIKeyOEKKTDRJEMDQJH-UHFFFAOYSA-N
MW359.21 g/mol
LogP3.06
Rot. Bonds2

About 5-bromo-1'-(2,2-difluoroethyl)-7-methylspiro[2H-isoindole-3,4'-piperidine]-1-one

5-bromo-1'-(2,2-difluoroethyl)-7-methylspiro[2H-isoindole-3,4'-piperidine]-1-one (PubChem CID 129071393) has the molecular formula C15H17BrF2N2O and a molecular weight of 359.21 g/mol. Its IUPAC name is 5-bromo-1'-(2,2-difluoroethyl)-7-methylspiro[2H-isoindole-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name5-bromo-1'-(2,2-difluoroethyl)-7-methylspiro[2H-isoindole-3,4'-piperidine]-1-one
PubChem CID129071393
Molecular FormulaC15H17BrF2N2O
Molecular Weight359.21 g/mol
Exact Mass358.05
IUPAC Name5-bromo-1'-(2,2-difluoroethyl)-7-methylspiro[2H-isoindole-3,4'-piperidine]-1-one
SMILESCc1cc(Br)cc2c1C(=O)NC21CCN(CC(F)F)CC1
InChIInChI=1S/C15H17BrF2N2O/c1-9-6-10(16)7-11-13(9)14(21)19-15(11)2-4-20(5-3-15)8-12(17)18/h6-7,12H,2-5,8H2,1H3,(H,19,21)
InChIKeyOEKKTDRJEMDQJH-UHFFFAOYSA-N
XLogP3.06
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
CID 50943163
2-[1-[(3-bromophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
CID 67191629
(R)-5-Bromo-3-methyl-2,3-dihydro-isoindol-1-one
CID 84735752
3-(5-Bromo-7-fluoro-1-oxoisoindolin-2-yl)piperidine-2,6-dione
CID 164890659
(S)-5-Bromo-2-(1-cyclopropylethyl)-7-methylisoindolin-1-one
CID 146164018
(R)-1,3,4,10b-tetrahydro-9-bromo-7-trifluoromethyl-pyrazino[2,1-a]isoindol-6(2H)-one hydrochloric acid salt
CID 11383152
(10bR)-9-bromo-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
CID 11383153
N-(t-butoxycarbonyl)-(R)-1,3,4,10b-tetrahydro-9-bromo-7-trifluoromethyl-pyrazino[2,1-a]isoindol-6(2H)-one
CID 16115648
1H-Isoindol-1-one, 5-bromo-2-(2,2-difluoroethyl)-2,3-dihydro-
CID 23158111
5-bromo-2-(1,2-difluoropropan-2-yl)-3H-isoindol-1-one
CID 23158309
5-bromo-2-(1,3-difluoropropan-2-yl)-3H-isoindol-1-one
CID 23158317
5-Bromo-7-fluoro-3,3-dimethylisoindolin-1-one
CID 49758025

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1'-(2,2-difluoroethyl)-7-methylspiro[2H-isoindole-3,4'-piperidine]-1-one?
The IUPAC name of 5-bromo-1'-(2,2-difluoroethyl)-7-methylspiro[2H-isoindole-3,4'-piperidine]-1-one (CID 129071393) is 5-bromo-1'-(2,2-difluoroethyl)-7-methylspiro[2H-isoindole-3,4'-piperidine]-1-one.
What is the SMILES notation for 5-bromo-1'-(2,2-difluoroethyl)-7-methylspiro[2H-isoindole-3,4'-piperidine]-1-one?
The canonical SMILES for 5-bromo-1'-(2,2-difluoroethyl)-7-methylspiro[2H-isoindole-3,4'-piperidine]-1-one is Cc1cc(Br)cc2c1C(=O)NC21CCN(CC(F)F)CC1.
What is the InChIKey of 5-bromo-1'-(2,2-difluoroethyl)-7-methylspiro[2H-isoindole-3,4'-piperidine]-1-one?
The InChIKey is OEKKTDRJEMDQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrF2N2O/c1-9-6-10(16)7-11-13(9)14(21)19-15(11)2-4-20(5-3-15)8-12(17)18/h6-7,12H,2-5,8H2,1H3,(H,19,21).
What are the key properties of 5-bromo-1'-(2,2-difluoroethyl)-7-methylspiro[2H-isoindole-3,4'-piperidine]-1-one?
5-bromo-1'-(2,2-difluoroethyl)-7-methylspiro[2H-isoindole-3,4'-piperidine]-1-one has a molecular weight of 359.21 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1'-(2,2-difluoroethyl)-7-methylspiro[2H-isoindole-3,4'-piperidine]-1-one is sourced from PubChem (CID 129071393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).