6-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-3H-isoindol-1-yl]-2H-isoquinolin-1-one;6-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-3H-isoindol-1-yl]-2H-phthalazin-1-one;6-[6-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-1-methylindol-3-yl]-2H-isoquinolin-1-one;6-[6-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-1-methylindol-3-yl]-2H-phthalazin-1-one

C96H86F8N14O4 — CID 164947853

IUPAC6-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-3H-isoindol-1-yl]-2H-isoquinolin-1-one;6-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-3H-isoindol-1-yl]-2H-phthalazin-1-one;6-[6-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-1-methylindol-3-yl]-2H-isoquinolin-1-one;6-[6-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-1-methylindol-3-yl]-2H-phthalazin-1-one
SMILESC=C(c1ccc2c(-c3ccc4c(=O)[nH]ccc4c3)cn(C)c2c1)N1CCC(F)(F)CC1.C=C(c1ccc2c(-c3ccc4c(=O)[nH]ncc4c3)cn(C)c2c1)N1CCC(F)(F)CC1.C=C(c1ccc2c(c1)CN=C2c1ccc2c(=O)[nH]ccc2c1)N1CCC(F)(F)CC1.C=C(c1ccc2c(c1)CN=C2c1ccc2c(=O)[nH]ncc2c1)N1CCC(F)(F)CC1
InChIInChI=1S/C25H23F2N3O.C24H22F2N4O.C24H21F2N3O.C23H20F2N4O/c1-16(30-11-8-25(26,27)9-12-30)17-3-6-21-22(15-29(2)23(21)14-17)18-4-5-20-19(13-18)7-10-28-24(20)31;1-15(30-9-7-24(25,26)8-10-30)16-3-6-20-21(14-29(2)22(20)12-16)17-4-5-19-18(11-17)13-27-28-23(19)31;1-15(29-10-7-24(25,26)8-11-29)16-2-4-20-19(12-16)14-28-22(20)18-3-5-21-17(13-18)6-9-27-23(21)30;1-14(29-8-6-23(24,25)7-9-29)15-2-4-19-17(10-15)12-26-21(19)16-3-5-20-18(11-16)13-27-28-22(20)30/h3-7,10,13-15H,1,8-9,11-12H2,2H3,(H,28,31);3-6,11-14H,1,7-10H2,2H3,(H,28,31);2-6,9,12-13H,1,7-8,10-11,14H2,(H,27,30);2-5,10-11,13H,1,6-9,12H2,(H,28,30)
InChIKeyACXZLYYUHZPKFD-UHFFFAOYSA-N
MW1651.82 g/mol
LogP18.73
Rot. Bonds12

About 6-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-3H-isoindol-1-yl]-2H-isoquinolin-1-one;6-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-3H-isoindol-1-yl]-2H-phthalazin-1-one;6-[6-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-1-methylindol-3-yl]-2H-isoquinolin-1-one;6-[6-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-1-methylindol-3-yl]-2H-phthalazin-1-one

6-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-3H-isoindol-1-yl]-2H-isoquinolin-1-one;6-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-3H-isoindol-1-yl]-2H-phthalazin-1-one;6-[6-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-1-methylindol-3-yl]-2H-isoquinolin-1-one;6-[6-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-1-methylindol-3-yl]-2H-phthalazin-1-one (PubChem CID 164947853) has the molecular formula C96H86F8N14O4 and a molecular weight of 1651.82 g/mol. Its IUPAC name is 6-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-3H-isoindol-1-yl]-2H-isoquinolin-1-one;6-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-3H-isoindol-1-yl]-2H-phthalazin-1-one;6-[6-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-1-methylindol-3-yl]-2H-isoquinolin-1-one;6-[6-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-1-methylindol-3-yl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name6-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-3H-isoindol-1-yl]-2H-isoquinolin-1-one;6-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-3H-isoindol-1-yl]-2H-phthalazin-1-one;6-[6-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-1-methylindol-3-yl]-2H-isoquinolin-1-one;6-[6-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-1-methylindol-3-yl]-2H-phthalazin-1-one
PubChem CID164947853
Molecular FormulaC96H86F8N14O4
Molecular Weight1651.82 g/mol
Exact Mass1650.68
IUPAC Name6-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-3H-isoindol-1-yl]-2H-isoquinolin-1-one;6-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-3H-isoindol-1-yl]-2H-phthalazin-1-one;6-[6-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-1-methylindol-3-yl]-2H-isoquinolin-1-one;6-[6-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-1-methylindol-3-yl]-2H-phthalazin-1-one
SMILESC=C(c1ccc2c(-c3ccc4c(=O)[nH]ccc4c3)cn(C)c2c1)N1CCC(F)(F)CC1.C=C(c1ccc2c(-c3ccc4c(=O)[nH]ncc4c3)cn(C)c2c1)N1CCC(F)(F)CC1.C=C(c1ccc2c(c1)CN=C2c1ccc2c(=O)[nH]ccc2c1)N1CCC(F)(F)CC1.C=C(c1ccc2c(c1)CN=C2c1ccc2c(=O)[nH]ncc2c1)N1CCC(F)(F)CC1
InChIInChI=1S/C25H23F2N3O.C24H22F2N4O.C24H21F2N3O.C23H20F2N4O/c1-16(30-11-8-25(26,27)9-12-30)17-3-6-21-22(15-29(2)23(21)14-17)18-4-5-20-19(13-18)7-10-28-24(20)31;1-15(30-9-7-24(25,26)8-10-30)16-3-6-20-21(14-29(2)22(20)12-16)17-4-5-19-18(11-17)13-27-28-23(19)31;1-15(29-10-7-24(25,26)8-11-29)16-2-4-20-19(12-16)14-28-22(20)18-3-5-21-17(13-18)6-9-27-23(21)30;1-14(29-8-6-23(24,25)7-9-29)15-2-4-19-17(10-15)12-26-21(19)16-3-5-20-18(11-16)13-27-28-22(20)30/h3-7,10,13-15H,1,8-9,11-12H2,2H3,(H,28,31);3-6,11-14H,1,7-10H2,2H3,(H,28,31);2-6,9,12-13H,1,7-8,10-11,14H2,(H,27,30);2-5,10-11,13H,1,6-9,12H2,(H,28,30)
InChIKeyACXZLYYUHZPKFD-UHFFFAOYSA-N
XLogP18.73
TPSA204.76 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001651.82
LogP ≤ 518.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 6-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-3H-isoindol-1-yl]-2H-isoquinolin-1-one;6-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-3H-isoindol-1-yl]-2H-phthalazin-1-one;6-[6-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-1-methylindol-3-yl]-2H-isoquinolin-1-one;6-[6-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-1-methylindol-3-yl]-2H-phthalazin-1-one with MolForge

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Related Compounds

6-[6-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-1-methylindazol-3-yl]-2H-isoquinolin-1-one
CID 165018746
6-[6-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-1H-indazol-3-yl]-2H-isoquinolin-1-one
CID 167561873
6-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one
CID 154667306
4,4-difluoro-1-methylpiperidine;6-(1-oxo-2H-isoquinolin-6-yl)naphthalene-2-carbaldehyde
CID 154667399
6-[6-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]naphthalen-1-yl]-2H-phthalazin-1-one;6-[6-(2-azabicyclo[4.1.0]heptane-2-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;6-[6-(2-azaspiro[3.3]heptane-2-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2,6-difluorobenzoic acid;6-[6-(3,6-dihydro-2H-pyridine-1-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;6-methyl-3-[6-(4-methylpiperidine-1-carbonyl)naphthalen-1-yl]-5H-pyrrolo[3,4-b]pyridin-7-one
CID 163757368
3-[7-(4,4-difluoropiperidine-1-carbonyl)naphthalen-2-yl]-6-methyl-5H-pyrrolo[3,4-b]pyridin-7-one
CID 154667156
1-oxo-2H-isoquinoline-6-carboxylic acid
CID 58252554
5-fluoro-2-(1-oxo-2H-phthalazin-6-yl)benzonitrile
CID 166388499
5-fluoro-7-(1-methylindol-3-yl)-2H-isoquinolin-1-one
CID 167762288
1'-(1-methyl-3-phenylindole-6-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 25001895
5-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-ethyl-3H-isoindol-1-one
CID 154667161
6-[7-(4,4-difluoropiperidine-1-carbonyl)naphthalen-2-yl]-3,4-dihydro-2H-phthalazin-1-one
CID 176752233

Frequently Asked Questions

What is the IUPAC name of 6-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-3H-isoindol-1-yl]-2H-isoquinolin-1-one;6-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-3H-isoindol-1-yl]-2H-phthalazin-1-one;6-[6-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-1-methylindol-3-yl]-2H-isoquinolin-1-one;6-[6-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-1-methylindol-3-yl]-2H-phthalazin-1-one?
The IUPAC name of 6-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-3H-isoindol-1-yl]-2H-isoquinolin-1-one;6-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-3H-isoindol-1-yl]-2H-phthalazin-1-one;6-[6-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-1-methylindol-3-yl]-2H-isoquinolin-1-one;6-[6-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-1-methylindol-3-yl]-2H-phthalazin-1-one (CID 164947853) is 6-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-3H-isoindol-1-yl]-2H-isoquinolin-1-one;6-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-3H-isoindol-1-yl]-2H-phthalazin-1-one;6-[6-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-1-methylindol-3-yl]-2H-isoquinolin-1-one;6-[6-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-1-methylindol-3-yl]-2H-phthalazin-1-one.
What is the SMILES notation for 6-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-3H-isoindol-1-yl]-2H-isoquinolin-1-one;6-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-3H-isoindol-1-yl]-2H-phthalazin-1-one;6-[6-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-1-methylindol-3-yl]-2H-isoquinolin-1-one;6-[6-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-1-methylindol-3-yl]-2H-phthalazin-1-one?
The canonical SMILES for 6-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-3H-isoindol-1-yl]-2H-isoquinolin-1-one;6-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-3H-isoindol-1-yl]-2H-phthalazin-1-one;6-[6-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-1-methylindol-3-yl]-2H-isoquinolin-1-one;6-[6-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-1-methylindol-3-yl]-2H-phthalazin-1-one is C=C(c1ccc2c(-c3ccc4c(=O)[nH]ccc4c3)cn(C)c2c1)N1CCC(F)(F)CC1.C=C(c1ccc2c(-c3ccc4c(=O)[nH]ncc4c3)cn(C)c2c1)N1CCC(F)(F)CC1.C=C(c1ccc2c(c1)CN=C2c1ccc2c(=O)[nH]ccc2c1)N1CCC(F)(F)CC1.C=C(c1ccc2c(c1)CN=C2c1ccc2c(=O)[nH]ncc2c1)N1CCC(F)(F)CC1.
What is the InChIKey of 6-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-3H-isoindol-1-yl]-2H-isoquinolin-1-one;6-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-3H-isoindol-1-yl]-2H-phthalazin-1-one;6-[6-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-1-methylindol-3-yl]-2H-isoquinolin-1-one;6-[6-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-1-methylindol-3-yl]-2H-phthalazin-1-one?
The InChIKey is ACXZLYYUHZPKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O.C24H22F2N4O.C24H21F2N3O.C23H20F2N4O/c1-16(30-11-8-25(26,27)9-12-30)17-3-6-21-22(15-29(2)23(21)14-17)18-4-5-20-19(13-18)7-10-28-24(20)31;1-15(30-9-7-24(25,26)8-10-30)16-3-6-20-21(14-29(2)22(20)12-16)17-4-5-19-18(11-17)13-27-28-23(19)31;1-15(29-10-7-24(25,26)8-11-29)16-2-4-20-19(12-16)14-28-22(20)18-3-5-21-17(13-18)6-9-27-23(21)30;1-14(29-8-6-23(24,25)7-9-29)15-2-4-19-17(10-15)12-26-21(19)16-3-5-20-18(11-16)13-27-28-22(20)30/h3-7,10,13-15H,1,8-9,11-12H2,2H3,(H,28,31);3-6,11-14H,1,7-10H2,2H3,(H,28,31);2-6,9,12-13H,1,7-8,10-11,14H2,(H,27,30);2-5,10-11,13H,1,6-9,12H2,(H,28,30).
What are the key properties of 6-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-3H-isoindol-1-yl]-2H-isoquinolin-1-one;6-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-3H-isoindol-1-yl]-2H-phthalazin-1-one;6-[6-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-1-methylindol-3-yl]-2H-isoquinolin-1-one;6-[6-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-1-methylindol-3-yl]-2H-phthalazin-1-one?
6-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-3H-isoindol-1-yl]-2H-isoquinolin-1-one;6-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-3H-isoindol-1-yl]-2H-phthalazin-1-one;6-[6-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-1-methylindol-3-yl]-2H-isoquinolin-1-one;6-[6-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-1-methylindol-3-yl]-2H-phthalazin-1-one has a molecular weight of 1651.82 g/mol, XLogP of 18.73, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-3H-isoindol-1-yl]-2H-isoquinolin-1-one;6-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-3H-isoindol-1-yl]-2H-phthalazin-1-one;6-[6-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-1-methylindol-3-yl]-2H-isoquinolin-1-one;6-[6-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-1-methylindol-3-yl]-2H-phthalazin-1-one is sourced from PubChem (CID 164947853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).