6-[1-(cyclopentylmethyl)piperidin-4-yl]oxy-5-fluoro-4-methyl-2H-isoquinolin-1-one;6-[1-[[4-(1,1-difluoroethylsulfonyl)phenyl]methyl]piperidin-4-yl]oxy-5-fluoro-4-methyl-2H-isoquinolin-1-one;5-fluoro-6-[1-(3H-isoindol-1-ylmethyl)piperidin-4-yl]oxy-4-methyl-2H-isoquinolin-1-one;bis(5-fluoro-4-methyl-6-[1-[(1-methylpyrrol-3-yl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one);5-fluoro-4-methyl-6-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-(oxolan-3-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-[[(2R)-pyrrolidin-2-yl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one

C197H221F11N22O21S2 — CID 158741095

IUPAC6-[1-(cyclopentylmethyl)piperidin-4-yl]oxy-5-fluoro-4-methyl-2H-isoquinolin-1-one;6-[1-[[4-(1,1-difluoroethylsulfonyl)phenyl]methyl]piperidin-4-yl]oxy-5-fluoro-4-methyl-2H-isoquinolin-1-one;5-fluoro-6-[1-(3H-isoindol-1-ylmethyl)piperidin-4-yl]oxy-4-methyl-2H-isoquinolin-1-one;bis(5-fluoro-4-methyl-6-[1-[(1-methylpyrrol-3-yl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one);5-fluoro-4-methyl-6-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-(oxolan-3-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-[[(2R)-pyrrolidin-2-yl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one
SMILESCc1c[nH]c(=O)c2ccc(OC3CCN(CC4=NCc5ccccc54)CC3)c(F)c12.Cc1c[nH]c(=O)c2ccc(OC3CCN(CC4CCCC4)CC3)c(F)c12.Cc1c[nH]c(=O)c2ccc(OC3CCN(CC4CCOC4)CC3)c(F)c12.Cc1c[nH]c(=O)c2ccc(OC3CCN(C[C@H]4CCCN4)CC3)c(F)c12.Cc1c[nH]c(=O)c2ccc(OC3CCN(Cc4ccc(S(=O)(=O)C(C)(F)F)cc4)CC3)c(F)c12.Cc1c[nH]c(=O)c2ccc(OC3CCN(Cc4ccc5ccccc5c4)CC3)c(F)c12.Cc1c[nH]c(=O)c2ccc(OC3CCN(Cc4ccn(C)c4)CC3)c(F)c12.Cc1c[nH]c(=O)c2ccc(OC3CCN(Cc4ccn(C)c4)CC3)c(F)c12.Cc1c[nH]c(=O)c2ccc(OC3CCN(Cc4ccsc4)CC3)c(F)c12
InChIInChI=1S/C26H25FN2O2.C24H25F3N2O4S.C24H24FN3O2.2C21H24FN3O2.C21H27FN2O2.C20H26FN3O2.C20H25FN2O3.C20H21FN2O2S/c1-17-15-28-26(30)22-8-9-23(25(27)24(17)22)31-21-10-12-29(13-11-21)16-18-6-7-19-4-2-3-5-20(19)14-18;1-15-13-28-23(30)19-7-8-20(22(25)21(15)19)33-17-9-11-29(12-10-17)14-16-3-5-18(6-4-16)34(31,32)24(2,26)27;1-15-12-27-24(29)19-6-7-21(23(25)22(15)19)30-17-8-10-28(11-9-17)14-20-18-5-3-2-4-16(18)13-26-20;2*1-14-11-23-21(26)17-3-4-18(20(22)19(14)17)27-16-6-9-25(10-7-16)13-15-5-8-24(2)12-15;1-14-12-23-21(25)17-6-7-18(20(22)19(14)17)26-16-8-10-24(11-9-16)13-15-4-2-3-5-15;1-13-11-23-20(25)16-4-5-17(19(21)18(13)16)26-15-6-9-24(10-7-15)12-14-3-2-8-22-14;1-13-10-22-20(24)16-2-3-17(19(21)18(13)16)26-15-4-7-23(8-5-15)11-14-6-9-25-12-14;1-13-10-22-20(24)16-2-3-17(19(21)18(13)16)25-15-4-7-23(8-5-15)11-14-6-9-26-12-14/h2-9,14-15,21H,10-13,16H2,1H3,(H,28,30);3-8,13,17H,9-12,14H2,1-2H3,(H,28,30);2-7,12,17H,8-11,13-14H2,1H3,(H,27,29);2*3-5,8,11-12,16H,6-7,9-10,13H2,1-2H3,(H,23,26);6-7,12,15-16H,2-5,8-11,13H2,1H3,(H,23,25);4-5,11,14-15,22H,2-3,6-10,12H2,1H3,(H,23,25);2-3,10,14-15H,4-9,11-12H2,1H3,(H,22,24);2-3,6,9-10,12,15H,4-5,7-8,11H2,1H3,(H,22,24)/t;;;;;;14-;;/m......1../s1
InChIKeyIMHNNWFUNBFVQF-UIEDJTCASA-N
MW3506.18 g/mol
LogP33.63
Rot. Bonds38

About 6-[1-(cyclopentylmethyl)piperidin-4-yl]oxy-5-fluoro-4-methyl-2H-isoquinolin-1-one;6-[1-[[4-(1,1-difluoroethylsulfonyl)phenyl]methyl]piperidin-4-yl]oxy-5-fluoro-4-methyl-2H-isoquinolin-1-one;5-fluoro-6-[1-(3H-isoindol-1-ylmethyl)piperidin-4-yl]oxy-4-methyl-2H-isoquinolin-1-one;bis(5-fluoro-4-methyl-6-[1-[(1-methylpyrrol-3-yl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one);5-fluoro-4-methyl-6-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-(oxolan-3-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-[[(2R)-pyrrolidin-2-yl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one

6-[1-(cyclopentylmethyl)piperidin-4-yl]oxy-5-fluoro-4-methyl-2H-isoquinolin-1-one;6-[1-[[4-(1,1-difluoroethylsulfonyl)phenyl]methyl]piperidin-4-yl]oxy-5-fluoro-4-methyl-2H-isoquinolin-1-one;5-fluoro-6-[1-(3H-isoindol-1-ylmethyl)piperidin-4-yl]oxy-4-methyl-2H-isoquinolin-1-one;bis(5-fluoro-4-methyl-6-[1-[(1-methylpyrrol-3-yl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one);5-fluoro-4-methyl-6-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-(oxolan-3-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-[[(2R)-pyrrolidin-2-yl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one (PubChem CID 158741095) has the molecular formula C197H221F11N22O21S2 and a molecular weight of 3506.18 g/mol. Its IUPAC name is 6-[1-(cyclopentylmethyl)piperidin-4-yl]oxy-5-fluoro-4-methyl-2H-isoquinolin-1-one;6-[1-[[4-(1,1-difluoroethylsulfonyl)phenyl]methyl]piperidin-4-yl]oxy-5-fluoro-4-methyl-2H-isoquinolin-1-one;5-fluoro-6-[1-(3H-isoindol-1-ylmethyl)piperidin-4-yl]oxy-4-methyl-2H-isoquinolin-1-one;bis(5-fluoro-4-methyl-6-[1-[(1-methylpyrrol-3-yl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one);5-fluoro-4-methyl-6-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-(oxolan-3-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-[[(2R)-pyrrolidin-2-yl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[1-(cyclopentylmethyl)piperidin-4-yl]oxy-5-fluoro-4-methyl-2H-isoquinolin-1-one;6-[1-[[4-(1,1-difluoroethylsulfonyl)phenyl]methyl]piperidin-4-yl]oxy-5-fluoro-4-methyl-2H-isoquinolin-1-one;5-fluoro-6-[1-(3H-isoindol-1-ylmethyl)piperidin-4-yl]oxy-4-methyl-2H-isoquinolin-1-one;bis(5-fluoro-4-methyl-6-[1-[(1-methylpyrrol-3-yl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one);5-fluoro-4-methyl-6-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-(oxolan-3-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-[[(2R)-pyrrolidin-2-yl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one
PubChem CID158741095
Molecular FormulaC197H221F11N22O21S2
Molecular Weight3506.18 g/mol
Exact Mass3503.62
IUPAC Name6-[1-(cyclopentylmethyl)piperidin-4-yl]oxy-5-fluoro-4-methyl-2H-isoquinolin-1-one;6-[1-[[4-(1,1-difluoroethylsulfonyl)phenyl]methyl]piperidin-4-yl]oxy-5-fluoro-4-methyl-2H-isoquinolin-1-one;5-fluoro-6-[1-(3H-isoindol-1-ylmethyl)piperidin-4-yl]oxy-4-methyl-2H-isoquinolin-1-one;bis(5-fluoro-4-methyl-6-[1-[(1-methylpyrrol-3-yl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one);5-fluoro-4-methyl-6-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-(oxolan-3-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-[[(2R)-pyrrolidin-2-yl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one
SMILESCc1c[nH]c(=O)c2ccc(OC3CCN(CC4=NCc5ccccc54)CC3)c(F)c12.Cc1c[nH]c(=O)c2ccc(OC3CCN(CC4CCCC4)CC3)c(F)c12.Cc1c[nH]c(=O)c2ccc(OC3CCN(CC4CCOC4)CC3)c(F)c12.Cc1c[nH]c(=O)c2ccc(OC3CCN(C[C@H]4CCCN4)CC3)c(F)c12.Cc1c[nH]c(=O)c2ccc(OC3CCN(Cc4ccc(S(=O)(=O)C(C)(F)F)cc4)CC3)c(F)c12.Cc1c[nH]c(=O)c2ccc(OC3CCN(Cc4ccc5ccccc5c4)CC3)c(F)c12.Cc1c[nH]c(=O)c2ccc(OC3CCN(Cc4ccn(C)c4)CC3)c(F)c12.Cc1c[nH]c(=O)c2ccc(OC3CCN(Cc4ccn(C)c4)CC3)c(F)c12.Cc1c[nH]c(=O)c2ccc(OC3CCN(Cc4ccsc4)CC3)c(F)c12
InChIInChI=1S/C26H25FN2O2.C24H25F3N2O4S.C24H24FN3O2.2C21H24FN3O2.C21H27FN2O2.C20H26FN3O2.C20H25FN2O3.C20H21FN2O2S/c1-17-15-28-26(30)22-8-9-23(25(27)24(17)22)31-21-10-12-29(13-11-21)16-18-6-7-19-4-2-3-5-20(19)14-18;1-15-13-28-23(30)19-7-8-20(22(25)21(15)19)33-17-9-11-29(12-10-17)14-16-3-5-18(6-4-16)34(31,32)24(2,26)27;1-15-12-27-24(29)19-6-7-21(23(25)22(15)19)30-17-8-10-28(11-9-17)14-20-18-5-3-2-4-16(18)13-26-20;2*1-14-11-23-21(26)17-3-4-18(20(22)19(14)17)27-16-6-9-25(10-7-16)13-15-5-8-24(2)12-15;1-14-12-23-21(25)17-6-7-18(20(22)19(14)17)26-16-8-10-24(11-9-16)13-15-4-2-3-5-15;1-13-11-23-20(25)16-4-5-17(19(21)18(13)16)26-15-6-9-24(10-7-15)12-14-3-2-8-22-14;1-13-10-22-20(24)16-2-3-17(19(21)18(13)16)26-15-4-7-23(8-5-15)11-14-6-9-25-12-14;1-13-10-22-20(24)16-2-3-17(19(21)18(13)16)25-15-4-7-23(8-5-15)11-14-6-9-26-12-14/h2-9,14-15,21H,10-13,16H2,1H3,(H,28,30);3-8,13,17H,9-12,14H2,1-2H3,(H,28,30);2-7,12,17H,8-11,13-14H2,1H3,(H,27,29);2*3-5,8,11-12,16H,6-7,9-10,13H2,1-2H3,(H,23,26);6-7,12,15-16H,2-5,8-11,13H2,1H3,(H,23,25);4-5,11,14-15,22H,2-3,6-10,12H2,1H3,(H,23,25);2-3,10,14-15H,4-9,11-12H2,1H3,(H,22,24);2-3,6,9-10,12,15H,4-5,7-8,11H2,1H3,(H,22,24)/t;;;;;;14-;;/m......1../s1
InChIKeyIMHNNWFUNBFVQF-UIEDJTCASA-N
XLogP33.63
TPSA485.59 Ų
H-Bond Donors10
H-Bond Acceptors35
Rotatable Bonds38
Heavy Atoms253
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003506.18
LogP ≤ 533.63
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1035

Analyze 6-[1-(cyclopentylmethyl)piperidin-4-yl]oxy-5-fluoro-4-methyl-2H-isoquinolin-1-one;6-[1-[[4-(1,1-difluoroethylsulfonyl)phenyl]methyl]piperidin-4-yl]oxy-5-fluoro-4-methyl-2H-isoquinolin-1-one;5-fluoro-6-[1-(3H-isoindol-1-ylmethyl)piperidin-4-yl]oxy-4-methyl-2H-isoquinolin-1-one;bis(5-fluoro-4-methyl-6-[1-[(1-methylpyrrol-3-yl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one);5-fluoro-4-methyl-6-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-(oxolan-3-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-[[(2R)-pyrrolidin-2-yl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one with MolForge

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Launch Full Analysis

Related Compounds

6-[1-(cyclohexylmethyl)piperidin-4-yl]oxy-7-methoxy-2H-isoquinolin-1-one;6-[1-(cyclopentylmethyl)piperidin-3-yl]oxy-2H-isoquinolin-1-one;6-[1-(3,3-difluorobutyl)piperidin-4-yl]oxy-7-methoxy-2H-isoquinolin-1-one;6-[1-[[4-(1,1-difluoroethylsulfonyl)phenyl]methyl]piperidin-3-yl]oxy-2H-isoquinolin-1-one;6-[1-(3H-isoindol-1-ylmethyl)piperidin-3-yl]oxy-2H-isoquinolin-1-one;7-methoxy-6-[1-(3-methylbutyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-methoxy-6-[1-[(4-methylphenyl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]oxy-2H-isoquinolin-1-one;6-[1-[(1-methylpyrrol-3-yl)methyl]piperidin-3-yl]oxy-2H-isoquinolin-1-one;6-[1-(naphthalen-1-ylmethyl)piperidin-3-yl]oxy-2H-isoquinolin-1-one;6-[1-(naphthalen-2-ylmethyl)piperidin-3-yl]oxy-2H-isoquinolin-1-one
CID 161555186
6-[1-(cyclopentylmethyl)piperidin-4-yl]oxy-7-methyl-2H-isoquinolin-1-one;6-[1-[[4-(1,1-difluoroethylsulfonyl)phenyl]methyl]piperidin-4-yl]oxy-7-methyl-2H-isoquinolin-1-one;6-[1-[(3-fluoro-5-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-7-methyl-2H-isoquinolin-1-one;6-[1-(3H-isoindol-1-ylmethyl)piperidin-4-yl]oxy-7-methyl-2H-isoquinolin-1-one;7-methyl-6-[1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-methyl-6-[1-[(1-methylpyrrol-3-yl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-methyl-6-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-methyl-6-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-methyl-6-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-methyl-6-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one
CID 162197319

Frequently Asked Questions

What is the IUPAC name of 6-[1-(cyclopentylmethyl)piperidin-4-yl]oxy-5-fluoro-4-methyl-2H-isoquinolin-1-one;6-[1-[[4-(1,1-difluoroethylsulfonyl)phenyl]methyl]piperidin-4-yl]oxy-5-fluoro-4-methyl-2H-isoquinolin-1-one;5-fluoro-6-[1-(3H-isoindol-1-ylmethyl)piperidin-4-yl]oxy-4-methyl-2H-isoquinolin-1-one;bis(5-fluoro-4-methyl-6-[1-[(1-methylpyrrol-3-yl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one);5-fluoro-4-methyl-6-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-(oxolan-3-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-[[(2R)-pyrrolidin-2-yl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one?
The IUPAC name of 6-[1-(cyclopentylmethyl)piperidin-4-yl]oxy-5-fluoro-4-methyl-2H-isoquinolin-1-one;6-[1-[[4-(1,1-difluoroethylsulfonyl)phenyl]methyl]piperidin-4-yl]oxy-5-fluoro-4-methyl-2H-isoquinolin-1-one;5-fluoro-6-[1-(3H-isoindol-1-ylmethyl)piperidin-4-yl]oxy-4-methyl-2H-isoquinolin-1-one;bis(5-fluoro-4-methyl-6-[1-[(1-methylpyrrol-3-yl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one);5-fluoro-4-methyl-6-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-(oxolan-3-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-[[(2R)-pyrrolidin-2-yl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one (CID 158741095) is 6-[1-(cyclopentylmethyl)piperidin-4-yl]oxy-5-fluoro-4-methyl-2H-isoquinolin-1-one;6-[1-[[4-(1,1-difluoroethylsulfonyl)phenyl]methyl]piperidin-4-yl]oxy-5-fluoro-4-methyl-2H-isoquinolin-1-one;5-fluoro-6-[1-(3H-isoindol-1-ylmethyl)piperidin-4-yl]oxy-4-methyl-2H-isoquinolin-1-one;bis(5-fluoro-4-methyl-6-[1-[(1-methylpyrrol-3-yl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one);5-fluoro-4-methyl-6-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-(oxolan-3-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-[[(2R)-pyrrolidin-2-yl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[1-(cyclopentylmethyl)piperidin-4-yl]oxy-5-fluoro-4-methyl-2H-isoquinolin-1-one;6-[1-[[4-(1,1-difluoroethylsulfonyl)phenyl]methyl]piperidin-4-yl]oxy-5-fluoro-4-methyl-2H-isoquinolin-1-one;5-fluoro-6-[1-(3H-isoindol-1-ylmethyl)piperidin-4-yl]oxy-4-methyl-2H-isoquinolin-1-one;bis(5-fluoro-4-methyl-6-[1-[(1-methylpyrrol-3-yl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one);5-fluoro-4-methyl-6-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-(oxolan-3-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-[[(2R)-pyrrolidin-2-yl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one?
The canonical SMILES for 6-[1-(cyclopentylmethyl)piperidin-4-yl]oxy-5-fluoro-4-methyl-2H-isoquinolin-1-one;6-[1-[[4-(1,1-difluoroethylsulfonyl)phenyl]methyl]piperidin-4-yl]oxy-5-fluoro-4-methyl-2H-isoquinolin-1-one;5-fluoro-6-[1-(3H-isoindol-1-ylmethyl)piperidin-4-yl]oxy-4-methyl-2H-isoquinolin-1-one;bis(5-fluoro-4-methyl-6-[1-[(1-methylpyrrol-3-yl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one);5-fluoro-4-methyl-6-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-(oxolan-3-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-[[(2R)-pyrrolidin-2-yl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one is Cc1c[nH]c(=O)c2ccc(OC3CCN(CC4=NCc5ccccc54)CC3)c(F)c12.Cc1c[nH]c(=O)c2ccc(OC3CCN(CC4CCCC4)CC3)c(F)c12.Cc1c[nH]c(=O)c2ccc(OC3CCN(CC4CCOC4)CC3)c(F)c12.Cc1c[nH]c(=O)c2ccc(OC3CCN(C[C@H]4CCCN4)CC3)c(F)c12.Cc1c[nH]c(=O)c2ccc(OC3CCN(Cc4ccc(S(=O)(=O)C(C)(F)F)cc4)CC3)c(F)c12.Cc1c[nH]c(=O)c2ccc(OC3CCN(Cc4ccc5ccccc5c4)CC3)c(F)c12.Cc1c[nH]c(=O)c2ccc(OC3CCN(Cc4ccn(C)c4)CC3)c(F)c12.Cc1c[nH]c(=O)c2ccc(OC3CCN(Cc4ccn(C)c4)CC3)c(F)c12.Cc1c[nH]c(=O)c2ccc(OC3CCN(Cc4ccsc4)CC3)c(F)c12.
What is the InChIKey of 6-[1-(cyclopentylmethyl)piperidin-4-yl]oxy-5-fluoro-4-methyl-2H-isoquinolin-1-one;6-[1-[[4-(1,1-difluoroethylsulfonyl)phenyl]methyl]piperidin-4-yl]oxy-5-fluoro-4-methyl-2H-isoquinolin-1-one;5-fluoro-6-[1-(3H-isoindol-1-ylmethyl)piperidin-4-yl]oxy-4-methyl-2H-isoquinolin-1-one;bis(5-fluoro-4-methyl-6-[1-[(1-methylpyrrol-3-yl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one);5-fluoro-4-methyl-6-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-(oxolan-3-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-[[(2R)-pyrrolidin-2-yl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one?
The InChIKey is IMHNNWFUNBFVQF-UIEDJTCASA-N. The full InChI is InChI=1S/C26H25FN2O2.C24H25F3N2O4S.C24H24FN3O2.2C21H24FN3O2.C21H27FN2O2.C20H26FN3O2.C20H25FN2O3.C20H21FN2O2S/c1-17-15-28-26(30)22-8-9-23(25(27)24(17)22)31-21-10-12-29(13-11-21)16-18-6-7-19-4-2-3-5-20(19)14-18;1-15-13-28-23(30)19-7-8-20(22(25)21(15)19)33-17-9-11-29(12-10-17)14-16-3-5-18(6-4-16)34(31,32)24(2,26)27;1-15-12-27-24(29)19-6-7-21(23(25)22(15)19)30-17-8-10-28(11-9-17)14-20-18-5-3-2-4-16(18)13-26-20;2*1-14-11-23-21(26)17-3-4-18(20(22)19(14)17)27-16-6-9-25(10-7-16)13-15-5-8-24(2)12-15;1-14-12-23-21(25)17-6-7-18(20(22)19(14)17)26-16-8-10-24(11-9-16)13-15-4-2-3-5-15;1-13-11-23-20(25)16-4-5-17(19(21)18(13)16)26-15-6-9-24(10-7-15)12-14-3-2-8-22-14;1-13-10-22-20(24)16-2-3-17(19(21)18(13)16)26-15-4-7-23(8-5-15)11-14-6-9-25-12-14;1-13-10-22-20(24)16-2-3-17(19(21)18(13)16)25-15-4-7-23(8-5-15)11-14-6-9-26-12-14/h2-9,14-15,21H,10-13,16H2,1H3,(H,28,30);3-8,13,17H,9-12,14H2,1-2H3,(H,28,30);2-7,12,17H,8-11,13-14H2,1H3,(H,27,29);2*3-5,8,11-12,16H,6-7,9-10,13H2,1-2H3,(H,23,26);6-7,12,15-16H,2-5,8-11,13H2,1H3,(H,23,25);4-5,11,14-15,22H,2-3,6-10,12H2,1H3,(H,23,25);2-3,10,14-15H,4-9,11-12H2,1H3,(H,22,24);2-3,6,9-10,12,15H,4-5,7-8,11H2,1H3,(H,22,24)/t;;;;;;14-;;/m......1../s1.
What are the key properties of 6-[1-(cyclopentylmethyl)piperidin-4-yl]oxy-5-fluoro-4-methyl-2H-isoquinolin-1-one;6-[1-[[4-(1,1-difluoroethylsulfonyl)phenyl]methyl]piperidin-4-yl]oxy-5-fluoro-4-methyl-2H-isoquinolin-1-one;5-fluoro-6-[1-(3H-isoindol-1-ylmethyl)piperidin-4-yl]oxy-4-methyl-2H-isoquinolin-1-one;bis(5-fluoro-4-methyl-6-[1-[(1-methylpyrrol-3-yl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one);5-fluoro-4-methyl-6-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-(oxolan-3-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-[[(2R)-pyrrolidin-2-yl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one?
6-[1-(cyclopentylmethyl)piperidin-4-yl]oxy-5-fluoro-4-methyl-2H-isoquinolin-1-one;6-[1-[[4-(1,1-difluoroethylsulfonyl)phenyl]methyl]piperidin-4-yl]oxy-5-fluoro-4-methyl-2H-isoquinolin-1-one;5-fluoro-6-[1-(3H-isoindol-1-ylmethyl)piperidin-4-yl]oxy-4-methyl-2H-isoquinolin-1-one;bis(5-fluoro-4-methyl-6-[1-[(1-methylpyrrol-3-yl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one);5-fluoro-4-methyl-6-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-(oxolan-3-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-[[(2R)-pyrrolidin-2-yl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one has a molecular weight of 3506.18 g/mol, XLogP of 33.63, 38 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(cyclopentylmethyl)piperidin-4-yl]oxy-5-fluoro-4-methyl-2H-isoquinolin-1-one;6-[1-[[4-(1,1-difluoroethylsulfonyl)phenyl]methyl]piperidin-4-yl]oxy-5-fluoro-4-methyl-2H-isoquinolin-1-one;5-fluoro-6-[1-(3H-isoindol-1-ylmethyl)piperidin-4-yl]oxy-4-methyl-2H-isoquinolin-1-one;bis(5-fluoro-4-methyl-6-[1-[(1-methylpyrrol-3-yl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one);5-fluoro-4-methyl-6-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-(oxolan-3-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-[[(2R)-pyrrolidin-2-yl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one is sourced from PubChem (CID 158741095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).