7-chloro-6-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[[4-(1,1-difluoroethylsulfonyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-(1-ethylpiperidin-4-yl)oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[[5-fluoro-2-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-7-fluoro-2H-isoquinolin-1-one;6-(1-ethylpiperidin-4-yl)oxy-4-methyl-2H-isoquinolin-1-one;7-fluoro-6-(1-propylpiperidin-4-yl)oxy-2H-isoquinolin-1-one

C209H222Cl7F7N20O25S3 — CID 159281656

IUPAC7-chloro-6-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[[4-(1,1-difluoroethylsulfonyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-(1-ethylpiperidin-4-yl)oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[[5-fluoro-2-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-7-fluoro-2H-isoquinolin-1-one;6-(1-ethylpiperidin-4-yl)oxy-4-methyl-2H-isoquinolin-1-one;7-fluoro-6-(1-propylpiperidin-4-yl)oxy-2H-isoquinolin-1-one
SMILESC=S(C)(=O)c1ccc(F)cc1CN1CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1.CC(F)(F)S(=O)(=O)c1ccc(CN2CCC(Oc3cc4cc[nH]c(=O)c4cc3Cl)CC2)cc1.CC(F)(F)c1ccc(CN2CCC(Oc3cc4cc[nH]c(=O)c4cc3Cl)CC2)cc1.CCCN1CCC(Oc2cc3cc[nH]c(=O)c3cc2F)CC1.CCN1CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1.CCN1CCC(Oc2ccc3c(=O)[nH]cc(C)c3c2)CC1.CS(=O)(=O)c1ccc(CN2CCC(Oc3cc4cc[nH]c(=O)c4cc3Cl)CC2)cc1.O=c1[nH]ccc2cc(OC3CCN(CC4CC4)CC3)c(F)cc12.O=c1[nH]ccc2cc(OC3CCN(Cc4ccc5ccccc5c4)CC3)c(Cl)cc12.O=c1[nH]ccc2cc(OC3CCN(Cc4cccc5ccccc45)CC3)c(Cl)cc12
InChIInChI=1S/2C25H23ClN2O2.C23H23ClF2N2O4S.C23H23ClF2N2O2.C23H24ClFN2O3S.C22H23ClN2O4S.C18H21FN2O2.C17H21FN2O2.C17H22N2O2.C16H19ClN2O2/c26-23-15-22-18(8-11-27-25(22)29)14-24(23)30-20-9-12-28(13-10-20)16-19-6-3-5-17-4-1-2-7-21(17)19;26-23-15-22-20(7-10-27-25(22)29)14-24(23)30-21-8-11-28(12-9-21)16-17-5-6-18-3-1-2-4-19(18)13-17;1-23(25,26)33(30,31)18-4-2-15(3-5-18)14-28-10-7-17(8-11-28)32-21-12-16-6-9-27-22(29)19(16)13-20(21)24;1-23(25,26)17-4-2-15(3-5-17)14-28-10-7-18(8-11-28)30-21-12-16-6-9-27-22(29)19(16)13-20(21)24;1-31(2,29)22-4-3-17(25)11-16(22)14-27-9-6-18(7-10-27)30-21-12-15-5-8-26-23(28)19(15)13-20(21)24;1-30(27,28)18-4-2-15(3-5-18)14-25-10-7-17(8-11-25)29-21-12-16-6-9-24-22(26)19(16)13-20(21)23;19-16-10-15-13(3-6-20-18(15)22)9-17(16)23-14-4-7-21(8-5-14)11-12-1-2-12;1-2-7-20-8-4-13(5-9-20)22-16-10-12-3-6-19-17(21)14(12)11-15(16)18;1-3-19-8-6-13(7-9-19)21-14-4-5-15-16(10-14)12(2)11-18-17(15)20;1-2-19-7-4-12(5-8-19)21-15-9-11-3-6-18-16(20)13(11)10-14(15)17/h1-8,11,14-15,20H,9-10,12-13,16H2,(H,27,29);1-7,10,13-15,21H,8-9,11-12,16H2,(H,27,29);2-6,9,12-13,17H,7-8,10-11,14H2,1H3,(H,27,29);2-6,9,12-13,18H,7-8,10-11,14H2,1H3,(H,27,29);3-5,8,11-13,18H,1,6-7,9-10,14H2,2H3,(H,26,28);2-6,9,12-13,17H,7-8,10-11,14H2,1H3,(H,24,26);3,6,9-10,12,14H,1-2,4-5,7-8,11H2,(H,20,22);3,6,10-11,13H,2,4-5,7-9H2,1H3,(H,19,21);4-5,10-11,13H,3,6-9H2,1-2H3,(H,18,20);3,6,9-10,12H,2,4-5,7-8H2,1H3,(H,18,20)
InChIKeyKYZJWYZXDCQQMB-UHFFFAOYSA-N
MW3891.55 g/mol
LogP39.99
Rot. Bonds43

About 7-chloro-6-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[[4-(1,1-difluoroethylsulfonyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-(1-ethylpiperidin-4-yl)oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[[5-fluoro-2-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-7-fluoro-2H-isoquinolin-1-one;6-(1-ethylpiperidin-4-yl)oxy-4-methyl-2H-isoquinolin-1-one;7-fluoro-6-(1-propylpiperidin-4-yl)oxy-2H-isoquinolin-1-one

7-chloro-6-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[[4-(1,1-difluoroethylsulfonyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-(1-ethylpiperidin-4-yl)oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[[5-fluoro-2-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-7-fluoro-2H-isoquinolin-1-one;6-(1-ethylpiperidin-4-yl)oxy-4-methyl-2H-isoquinolin-1-one;7-fluoro-6-(1-propylpiperidin-4-yl)oxy-2H-isoquinolin-1-one (PubChem CID 159281656) has the molecular formula C209H222Cl7F7N20O25S3 and a molecular weight of 3891.55 g/mol. Its IUPAC name is 7-chloro-6-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[[4-(1,1-difluoroethylsulfonyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-(1-ethylpiperidin-4-yl)oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[[5-fluoro-2-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-7-fluoro-2H-isoquinolin-1-one;6-(1-ethylpiperidin-4-yl)oxy-4-methyl-2H-isoquinolin-1-one;7-fluoro-6-(1-propylpiperidin-4-yl)oxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-chloro-6-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[[4-(1,1-difluoroethylsulfonyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-(1-ethylpiperidin-4-yl)oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[[5-fluoro-2-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-7-fluoro-2H-isoquinolin-1-one;6-(1-ethylpiperidin-4-yl)oxy-4-methyl-2H-isoquinolin-1-one;7-fluoro-6-(1-propylpiperidin-4-yl)oxy-2H-isoquinolin-1-one
PubChem CID159281656
Molecular FormulaC209H222Cl7F7N20O25S3
Molecular Weight3891.55 g/mol
Exact Mass3885.36
IUPAC Name7-chloro-6-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[[4-(1,1-difluoroethylsulfonyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-(1-ethylpiperidin-4-yl)oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[[5-fluoro-2-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-7-fluoro-2H-isoquinolin-1-one;6-(1-ethylpiperidin-4-yl)oxy-4-methyl-2H-isoquinolin-1-one;7-fluoro-6-(1-propylpiperidin-4-yl)oxy-2H-isoquinolin-1-one
SMILESC=S(C)(=O)c1ccc(F)cc1CN1CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1.CC(F)(F)S(=O)(=O)c1ccc(CN2CCC(Oc3cc4cc[nH]c(=O)c4cc3Cl)CC2)cc1.CC(F)(F)c1ccc(CN2CCC(Oc3cc4cc[nH]c(=O)c4cc3Cl)CC2)cc1.CCCN1CCC(Oc2cc3cc[nH]c(=O)c3cc2F)CC1.CCN1CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1.CCN1CCC(Oc2ccc3c(=O)[nH]cc(C)c3c2)CC1.CS(=O)(=O)c1ccc(CN2CCC(Oc3cc4cc[nH]c(=O)c4cc3Cl)CC2)cc1.O=c1[nH]ccc2cc(OC3CCN(CC4CC4)CC3)c(F)cc12.O=c1[nH]ccc2cc(OC3CCN(Cc4ccc5ccccc5c4)CC3)c(Cl)cc12.O=c1[nH]ccc2cc(OC3CCN(Cc4cccc5ccccc45)CC3)c(Cl)cc12
InChIInChI=1S/2C25H23ClN2O2.C23H23ClF2N2O4S.C23H23ClF2N2O2.C23H24ClFN2O3S.C22H23ClN2O4S.C18H21FN2O2.C17H21FN2O2.C17H22N2O2.C16H19ClN2O2/c26-23-15-22-18(8-11-27-25(22)29)14-24(23)30-20-9-12-28(13-10-20)16-19-6-3-5-17-4-1-2-7-21(17)19;26-23-15-22-20(7-10-27-25(22)29)14-24(23)30-21-8-11-28(12-9-21)16-17-5-6-18-3-1-2-4-19(18)13-17;1-23(25,26)33(30,31)18-4-2-15(3-5-18)14-28-10-7-17(8-11-28)32-21-12-16-6-9-27-22(29)19(16)13-20(21)24;1-23(25,26)17-4-2-15(3-5-17)14-28-10-7-18(8-11-28)30-21-12-16-6-9-27-22(29)19(16)13-20(21)24;1-31(2,29)22-4-3-17(25)11-16(22)14-27-9-6-18(7-10-27)30-21-12-15-5-8-26-23(28)19(15)13-20(21)24;1-30(27,28)18-4-2-15(3-5-18)14-25-10-7-17(8-11-25)29-21-12-16-6-9-24-22(26)19(16)13-20(21)23;19-16-10-15-13(3-6-20-18(15)22)9-17(16)23-14-4-7-21(8-5-14)11-12-1-2-12;1-2-7-20-8-4-13(5-9-20)22-16-10-12-3-6-19-17(21)14(12)11-15(16)18;1-3-19-8-6-13(7-9-19)21-14-4-5-15-16(10-14)12(2)11-18-17(15)20;1-2-19-7-4-12(5-8-19)21-15-9-11-3-6-18-16(20)13(11)10-14(15)17/h1-8,11,14-15,20H,9-10,12-13,16H2,(H,27,29);1-7,10,13-15,21H,8-9,11-12,16H2,(H,27,29);2-6,9,12-13,17H,7-8,10-11,14H2,1H3,(H,27,29);2-6,9,12-13,18H,7-8,10-11,14H2,1H3,(H,27,29);3-5,8,11-13,18H,1,6-7,9-10,14H2,2H3,(H,26,28);2-6,9,12-13,17H,7-8,10-11,14H2,1H3,(H,24,26);3,6,9-10,12,14H,1-2,4-5,7-8,11H2,(H,20,22);3,6,10-11,13H,2,4-5,7-9H2,1H3,(H,19,21);4-5,10-11,13H,3,6-9H2,1-2H3,(H,18,20);3,6,9-10,12H,2,4-5,7-8H2,1H3,(H,18,20)
InChIKeyKYZJWYZXDCQQMB-UHFFFAOYSA-N
XLogP39.99
TPSA538.65 Ų
H-Bond Donors10
H-Bond Acceptors35
Rotatable Bonds43
Heavy Atoms271
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003891.55
LogP ≤ 539.99
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 7-chloro-6-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[[4-(1,1-difluoroethylsulfonyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-(1-ethylpiperidin-4-yl)oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[[5-fluoro-2-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-7-fluoro-2H-isoquinolin-1-one;6-(1-ethylpiperidin-4-yl)oxy-4-methyl-2H-isoquinolin-1-one;7-fluoro-6-(1-propylpiperidin-4-yl)oxy-2H-isoquinolin-1-one with MolForge

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Related Compounds

6-(1-butylpiperidin-4-yl)oxy-7-methyl-2H-isoquinolin-1-one;7-chloro-6-[1-[(3-methylphenyl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-(2-cyclohexylethyl)piperidin-4-yl]oxy-7-methyl-2H-isoquinolin-1-one;6-[1-(cyclohexylmethyl)piperidin-4-yl]oxy-7-methyl-2H-isoquinolin-1-one;6-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-7-methyl-2H-isoquinolin-1-one;6-[1-(3,3-difluorobutyl)piperidin-4-yl]oxy-7-methyl-2H-isoquinolin-1-one;6-(1-ethylpiperidin-4-yl)oxy-7-methyl-2H-isoquinolin-1-one;7-methyl-6-[1-(2-methylpropyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-methyl-6-(1-propan-2-ylpiperidin-4-yl)oxy-2H-isoquinolin-1-one;7-methyl-6-(1-propylpiperidin-4-yl)oxy-2H-isoquinolin-1-one
CID 159789741
6-(1-benzylpiperidin-4-yl)oxy-7-chloro-2H-isoquinolin-1-one;6-(1-butylpiperidin-4-yl)oxy-7-chloro-2H-isoquinolin-1-one;7-chloro-6-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[(3-chloro-5-methylphenyl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(cyclohexylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-(1-cyclohexylpiperidin-4-yl)oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(3,3-difluorobutyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(3-methylbutyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[(4-methylphenyl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(2-methylpropyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one
CID 160662540
6-(1-butylpiperidin-4-yl)oxy-4-methyl-2H-isoquinolin-1-one;7-chloro-6-(1-ethylpiperidin-4-yl)oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-7-fluoro-2H-isoquinolin-1-one;6-(1-ethylpiperidin-4-yl)oxy-4-methyl-2H-isoquinolin-1-one;7-fluoro-6-(1-propylpiperidin-4-yl)oxy-2H-isoquinolin-1-one;4-methyl-6-[1-(2-methylpropyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;4-methyl-6-(1-propan-2-ylpiperidin-4-yl)oxy-2H-isoquinolin-1-one;4-methyl-6-(1-propylpiperidin-4-yl)oxy-2H-isoquinolin-1-one
CID 160953238

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[[4-(1,1-difluoroethylsulfonyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-(1-ethylpiperidin-4-yl)oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[[5-fluoro-2-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-7-fluoro-2H-isoquinolin-1-one;6-(1-ethylpiperidin-4-yl)oxy-4-methyl-2H-isoquinolin-1-one;7-fluoro-6-(1-propylpiperidin-4-yl)oxy-2H-isoquinolin-1-one?
The IUPAC name of 7-chloro-6-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[[4-(1,1-difluoroethylsulfonyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-(1-ethylpiperidin-4-yl)oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[[5-fluoro-2-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-7-fluoro-2H-isoquinolin-1-one;6-(1-ethylpiperidin-4-yl)oxy-4-methyl-2H-isoquinolin-1-one;7-fluoro-6-(1-propylpiperidin-4-yl)oxy-2H-isoquinolin-1-one (CID 159281656) is 7-chloro-6-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[[4-(1,1-difluoroethylsulfonyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-(1-ethylpiperidin-4-yl)oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[[5-fluoro-2-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-7-fluoro-2H-isoquinolin-1-one;6-(1-ethylpiperidin-4-yl)oxy-4-methyl-2H-isoquinolin-1-one;7-fluoro-6-(1-propylpiperidin-4-yl)oxy-2H-isoquinolin-1-one.
What is the SMILES notation for 7-chloro-6-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[[4-(1,1-difluoroethylsulfonyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-(1-ethylpiperidin-4-yl)oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[[5-fluoro-2-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-7-fluoro-2H-isoquinolin-1-one;6-(1-ethylpiperidin-4-yl)oxy-4-methyl-2H-isoquinolin-1-one;7-fluoro-6-(1-propylpiperidin-4-yl)oxy-2H-isoquinolin-1-one?
The canonical SMILES for 7-chloro-6-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[[4-(1,1-difluoroethylsulfonyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-(1-ethylpiperidin-4-yl)oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[[5-fluoro-2-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-7-fluoro-2H-isoquinolin-1-one;6-(1-ethylpiperidin-4-yl)oxy-4-methyl-2H-isoquinolin-1-one;7-fluoro-6-(1-propylpiperidin-4-yl)oxy-2H-isoquinolin-1-one is C=S(C)(=O)c1ccc(F)cc1CN1CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1.CC(F)(F)S(=O)(=O)c1ccc(CN2CCC(Oc3cc4cc[nH]c(=O)c4cc3Cl)CC2)cc1.CC(F)(F)c1ccc(CN2CCC(Oc3cc4cc[nH]c(=O)c4cc3Cl)CC2)cc1.CCCN1CCC(Oc2cc3cc[nH]c(=O)c3cc2F)CC1.CCN1CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1.CCN1CCC(Oc2ccc3c(=O)[nH]cc(C)c3c2)CC1.CS(=O)(=O)c1ccc(CN2CCC(Oc3cc4cc[nH]c(=O)c4cc3Cl)CC2)cc1.O=c1[nH]ccc2cc(OC3CCN(CC4CC4)CC3)c(F)cc12.O=c1[nH]ccc2cc(OC3CCN(Cc4ccc5ccccc5c4)CC3)c(Cl)cc12.O=c1[nH]ccc2cc(OC3CCN(Cc4cccc5ccccc45)CC3)c(Cl)cc12.
What is the InChIKey of 7-chloro-6-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[[4-(1,1-difluoroethylsulfonyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-(1-ethylpiperidin-4-yl)oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[[5-fluoro-2-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-7-fluoro-2H-isoquinolin-1-one;6-(1-ethylpiperidin-4-yl)oxy-4-methyl-2H-isoquinolin-1-one;7-fluoro-6-(1-propylpiperidin-4-yl)oxy-2H-isoquinolin-1-one?
The InChIKey is KYZJWYZXDCQQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H23ClN2O2.C23H23ClF2N2O4S.C23H23ClF2N2O2.C23H24ClFN2O3S.C22H23ClN2O4S.C18H21FN2O2.C17H21FN2O2.C17H22N2O2.C16H19ClN2O2/c26-23-15-22-18(8-11-27-25(22)29)14-24(23)30-20-9-12-28(13-10-20)16-19-6-3-5-17-4-1-2-7-21(17)19;26-23-15-22-20(7-10-27-25(22)29)14-24(23)30-21-8-11-28(12-9-21)16-17-5-6-18-3-1-2-4-19(18)13-17;1-23(25,26)33(30,31)18-4-2-15(3-5-18)14-28-10-7-17(8-11-28)32-21-12-16-6-9-27-22(29)19(16)13-20(21)24;1-23(25,26)17-4-2-15(3-5-17)14-28-10-7-18(8-11-28)30-21-12-16-6-9-27-22(29)19(16)13-20(21)24;1-31(2,29)22-4-3-17(25)11-16(22)14-27-9-6-18(7-10-27)30-21-12-15-5-8-26-23(28)19(15)13-20(21)24;1-30(27,28)18-4-2-15(3-5-18)14-25-10-7-17(8-11-25)29-21-12-16-6-9-24-22(26)19(16)13-20(21)23;19-16-10-15-13(3-6-20-18(15)22)9-17(16)23-14-4-7-21(8-5-14)11-12-1-2-12;1-2-7-20-8-4-13(5-9-20)22-16-10-12-3-6-19-17(21)14(12)11-15(16)18;1-3-19-8-6-13(7-9-19)21-14-4-5-15-16(10-14)12(2)11-18-17(15)20;1-2-19-7-4-12(5-8-19)21-15-9-11-3-6-18-16(20)13(11)10-14(15)17/h1-8,11,14-15,20H,9-10,12-13,16H2,(H,27,29);1-7,10,13-15,21H,8-9,11-12,16H2,(H,27,29);2-6,9,12-13,17H,7-8,10-11,14H2,1H3,(H,27,29);2-6,9,12-13,18H,7-8,10-11,14H2,1H3,(H,27,29);3-5,8,11-13,18H,1,6-7,9-10,14H2,2H3,(H,26,28);2-6,9,12-13,17H,7-8,10-11,14H2,1H3,(H,24,26);3,6,9-10,12,14H,1-2,4-5,7-8,11H2,(H,20,22);3,6,10-11,13H,2,4-5,7-9H2,1H3,(H,19,21);4-5,10-11,13H,3,6-9H2,1-2H3,(H,18,20);3,6,9-10,12H,2,4-5,7-8H2,1H3,(H,18,20).
What are the key properties of 7-chloro-6-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[[4-(1,1-difluoroethylsulfonyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-(1-ethylpiperidin-4-yl)oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[[5-fluoro-2-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-7-fluoro-2H-isoquinolin-1-one;6-(1-ethylpiperidin-4-yl)oxy-4-methyl-2H-isoquinolin-1-one;7-fluoro-6-(1-propylpiperidin-4-yl)oxy-2H-isoquinolin-1-one?
7-chloro-6-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[[4-(1,1-difluoroethylsulfonyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-(1-ethylpiperidin-4-yl)oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[[5-fluoro-2-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-7-fluoro-2H-isoquinolin-1-one;6-(1-ethylpiperidin-4-yl)oxy-4-methyl-2H-isoquinolin-1-one;7-fluoro-6-(1-propylpiperidin-4-yl)oxy-2H-isoquinolin-1-one has a molecular weight of 3891.55 g/mol, XLogP of 39.99, 43 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[[4-(1,1-difluoroethylsulfonyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-(1-ethylpiperidin-4-yl)oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[[5-fluoro-2-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-7-fluoro-2H-isoquinolin-1-one;6-(1-ethylpiperidin-4-yl)oxy-4-methyl-2H-isoquinolin-1-one;7-fluoro-6-(1-propylpiperidin-4-yl)oxy-2H-isoquinolin-1-one is sourced from PubChem (CID 159281656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).