5-bromo-7-chloro-2-[3-(4-phenoxyphenyl)prop-2-ynyl]-3H-isoindol-1-one;5-bromo-7-chloro-2-(3-phenylprop-2-ynyl)-3H-isoindol-1-one;7-chloro-2-[3-(4-chlorophenyl)prop-2-ynyl]-5-pyridin-4-yl-3H-isoindol-1-one;7-chloro-2-(3-phenylprop-2-ynyl)-5-pyridin-3-yl-3H-isoindol-1-one;7-chloro-2-(3-phenylprop-2-ynyl)-5-pyridin-4-yl-3H-isoindol-1-one;7-chloro-5-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-methyl-5-[methyl(pyridin-4-ylmethyl)amino]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-methyl-5-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one

C237H185Br2Cl9F15N25O16 — CID 157401504

IUPAC5-bromo-7-chloro-2-[3-(4-phenoxyphenyl)prop-2-ynyl]-3H-isoindol-1-one;5-bromo-7-chloro-2-(3-phenylprop-2-ynyl)-3H-isoindol-1-one;7-chloro-2-[3-(4-chlorophenyl)prop-2-ynyl]-5-pyridin-4-yl-3H-isoindol-1-one;7-chloro-2-(3-phenylprop-2-ynyl)-5-pyridin-3-yl-3H-isoindol-1-one;7-chloro-2-(3-phenylprop-2-ynyl)-5-pyridin-4-yl-3H-isoindol-1-one;7-chloro-5-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-methyl-5-[methyl(pyridin-4-ylmethyl)amino]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-methyl-5-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
SMILESCc1cc(CC2CCN(Cc3ccccn3)CC2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2.Cc1cc(N(C)Cc2ccncc2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2.O=C1c2c(Cl)cc(-c3cccnc3)cc2CN1CC#Cc1ccccc1.O=C1c2c(Cl)cc(-c3ccncc3)cc2CN1CC#Cc1ccc(Cl)cc1.O=C1c2c(Cl)cc(-c3ccncc3)cc2CN1CC#Cc1ccccc1.O=C1c2c(Cl)cc(-c3cnn(Cc4ccccn4)c3)cc2CN1Cc1ccc(OC(F)(F)F)cc1.O=C1c2c(Cl)cc(-c3cnn(Cc4cccnc4)c3)cc2CN1Cc1ccc(OC(F)(F)F)cc1.O=C1c2c(Cl)cc(Br)cc2CN1CC#Cc1ccc(Oc2ccccc2)cc1.O=C1c2c(Cl)cc(Br)cc2CN1CC#Cc1ccccc1.O=C1c2c(Cl)cc(CC3CCN(Cc4ccncc4)CC3)cc2CN1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C29H30F3N3O2.C28H27ClF3N3O2.2C25H18ClF3N4O2.C24H22F3N3O2.C23H15BrClNO2.C22H14Cl2N2O.2C22H15ClN2O.C17H11BrClNO/c1-20-14-23(15-21-9-12-34(13-10-21)19-25-4-2-3-11-33-25)16-24-18-35(28(36)27(20)24)17-22-5-7-26(8-6-22)37-29(30,31)32;29-25-15-22(13-19-7-11-34(12-8-19)16-21-5-9-33-10-6-21)14-23-18-35(27(36)26(23)25)17-20-1-3-24(4-2-20)37-28(30,31)32;26-22-9-18(20-11-31-33(15-20)13-17-2-1-7-30-10-17)8-19-14-32(24(34)23(19)22)12-16-3-5-21(6-4-16)35-25(27,28)29;26-22-10-17(19-11-31-33(14-19)15-20-3-1-2-8-30-20)9-18-13-32(24(34)23(18)22)12-16-4-6-21(7-5-16)35-25(27,28)29;1-16-11-20(29(2)13-18-7-9-28-10-8-18)12-19-15-30(23(31)22(16)19)14-17-3-5-21(6-4-17)32-24(25,26)27;24-18-13-17-15-26(23(27)22(17)21(25)14-18)12-4-5-16-8-10-20(11-9-16)28-19-6-2-1-3-7-19;23-19-5-3-15(4-6-19)2-1-11-26-14-18-12-17(16-7-9-25-10-8-16)13-20(24)21(18)22(26)27;23-20-13-18(17-9-4-10-24-14-17)12-19-15-25(22(26)21(19)20)11-5-8-16-6-2-1-3-7-16;23-20-14-18(17-8-10-24-11-9-17)13-19-15-25(22(26)21(19)20)12-4-7-16-5-2-1-3-6-16;18-14-9-13-11-20(17(21)16(13)15(19)10-14)8-4-7-12-5-2-1-3-6-12/h2-8,11,14,16,21H,9-10,12-13,15,17-19H2,1H3;1-6,9-10,14-15,19H,7-8,11-13,16-18H2;1-11,15H,12-14H2;1-11,14H,12-13,15H2;3-12H,13-15H2,1-2H3;1-3,6-11,13-14H,12,15H2;3-10,12-13H,11,14H2;1-4,6-7,9-10,12-14H,11,15H2;1-3,5-6,8-11,13-14H,12,15H2;1-3,5-6,9-10H,8,11H2
InChIKeyBNFIZJMMWZVXLG-UHFFFAOYSA-N
MW4403.10 g/mol
LogP52.52
Rot. Bonds42

About 5-bromo-7-chloro-2-[3-(4-phenoxyphenyl)prop-2-ynyl]-3H-isoindol-1-one;5-bromo-7-chloro-2-(3-phenylprop-2-ynyl)-3H-isoindol-1-one;7-chloro-2-[3-(4-chlorophenyl)prop-2-ynyl]-5-pyridin-4-yl-3H-isoindol-1-one;7-chloro-2-(3-phenylprop-2-ynyl)-5-pyridin-3-yl-3H-isoindol-1-one;7-chloro-2-(3-phenylprop-2-ynyl)-5-pyridin-4-yl-3H-isoindol-1-one;7-chloro-5-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-methyl-5-[methyl(pyridin-4-ylmethyl)amino]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-methyl-5-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one

5-bromo-7-chloro-2-[3-(4-phenoxyphenyl)prop-2-ynyl]-3H-isoindol-1-one;5-bromo-7-chloro-2-(3-phenylprop-2-ynyl)-3H-isoindol-1-one;7-chloro-2-[3-(4-chlorophenyl)prop-2-ynyl]-5-pyridin-4-yl-3H-isoindol-1-one;7-chloro-2-(3-phenylprop-2-ynyl)-5-pyridin-3-yl-3H-isoindol-1-one;7-chloro-2-(3-phenylprop-2-ynyl)-5-pyridin-4-yl-3H-isoindol-1-one;7-chloro-5-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-methyl-5-[methyl(pyridin-4-ylmethyl)amino]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-methyl-5-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one (PubChem CID 157401504) has the molecular formula C237H185Br2Cl9F15N25O16 and a molecular weight of 4403.10 g/mol. Its IUPAC name is 5-bromo-7-chloro-2-[3-(4-phenoxyphenyl)prop-2-ynyl]-3H-isoindol-1-one;5-bromo-7-chloro-2-(3-phenylprop-2-ynyl)-3H-isoindol-1-one;7-chloro-2-[3-(4-chlorophenyl)prop-2-ynyl]-5-pyridin-4-yl-3H-isoindol-1-one;7-chloro-2-(3-phenylprop-2-ynyl)-5-pyridin-3-yl-3H-isoindol-1-one;7-chloro-2-(3-phenylprop-2-ynyl)-5-pyridin-4-yl-3H-isoindol-1-one;7-chloro-5-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-methyl-5-[methyl(pyridin-4-ylmethyl)amino]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-methyl-5-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-bromo-7-chloro-2-[3-(4-phenoxyphenyl)prop-2-ynyl]-3H-isoindol-1-one;5-bromo-7-chloro-2-(3-phenylprop-2-ynyl)-3H-isoindol-1-one;7-chloro-2-[3-(4-chlorophenyl)prop-2-ynyl]-5-pyridin-4-yl-3H-isoindol-1-one;7-chloro-2-(3-phenylprop-2-ynyl)-5-pyridin-3-yl-3H-isoindol-1-one;7-chloro-2-(3-phenylprop-2-ynyl)-5-pyridin-4-yl-3H-isoindol-1-one;7-chloro-5-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-methyl-5-[methyl(pyridin-4-ylmethyl)amino]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-methyl-5-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
PubChem CID157401504
Molecular FormulaC237H185Br2Cl9F15N25O16
Molecular Weight4403.10 g/mol
Exact Mass4393.98
IUPAC Name5-bromo-7-chloro-2-[3-(4-phenoxyphenyl)prop-2-ynyl]-3H-isoindol-1-one;5-bromo-7-chloro-2-(3-phenylprop-2-ynyl)-3H-isoindol-1-one;7-chloro-2-[3-(4-chlorophenyl)prop-2-ynyl]-5-pyridin-4-yl-3H-isoindol-1-one;7-chloro-2-(3-phenylprop-2-ynyl)-5-pyridin-3-yl-3H-isoindol-1-one;7-chloro-2-(3-phenylprop-2-ynyl)-5-pyridin-4-yl-3H-isoindol-1-one;7-chloro-5-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-methyl-5-[methyl(pyridin-4-ylmethyl)amino]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-methyl-5-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
SMILESCc1cc(CC2CCN(Cc3ccccn3)CC2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2.Cc1cc(N(C)Cc2ccncc2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2.O=C1c2c(Cl)cc(-c3cccnc3)cc2CN1CC#Cc1ccccc1.O=C1c2c(Cl)cc(-c3ccncc3)cc2CN1CC#Cc1ccc(Cl)cc1.O=C1c2c(Cl)cc(-c3ccncc3)cc2CN1CC#Cc1ccccc1.O=C1c2c(Cl)cc(-c3cnn(Cc4ccccn4)c3)cc2CN1Cc1ccc(OC(F)(F)F)cc1.O=C1c2c(Cl)cc(-c3cnn(Cc4cccnc4)c3)cc2CN1Cc1ccc(OC(F)(F)F)cc1.O=C1c2c(Cl)cc(Br)cc2CN1CC#Cc1ccc(Oc2ccccc2)cc1.O=C1c2c(Cl)cc(Br)cc2CN1CC#Cc1ccccc1.O=C1c2c(Cl)cc(CC3CCN(Cc4ccncc4)CC3)cc2CN1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C29H30F3N3O2.C28H27ClF3N3O2.2C25H18ClF3N4O2.C24H22F3N3O2.C23H15BrClNO2.C22H14Cl2N2O.2C22H15ClN2O.C17H11BrClNO/c1-20-14-23(15-21-9-12-34(13-10-21)19-25-4-2-3-11-33-25)16-24-18-35(28(36)27(20)24)17-22-5-7-26(8-6-22)37-29(30,31)32;29-25-15-22(13-19-7-11-34(12-8-19)16-21-5-9-33-10-6-21)14-23-18-35(27(36)26(23)25)17-20-1-3-24(4-2-20)37-28(30,31)32;26-22-9-18(20-11-31-33(15-20)13-17-2-1-7-30-10-17)8-19-14-32(24(34)23(19)22)12-16-3-5-21(6-4-16)35-25(27,28)29;26-22-10-17(19-11-31-33(14-19)15-20-3-1-2-8-30-20)9-18-13-32(24(34)23(18)22)12-16-4-6-21(7-5-16)35-25(27,28)29;1-16-11-20(29(2)13-18-7-9-28-10-8-18)12-19-15-30(23(31)22(16)19)14-17-3-5-21(6-4-17)32-24(25,26)27;24-18-13-17-15-26(23(27)22(17)21(25)14-18)12-4-5-16-8-10-20(11-9-16)28-19-6-2-1-3-7-19;23-19-5-3-15(4-6-19)2-1-11-26-14-18-12-17(16-7-9-25-10-8-16)13-20(24)21(18)22(26)27;23-20-13-18(17-9-4-10-24-14-17)12-19-15-25(22(26)21(19)20)11-5-8-16-6-2-1-3-7-16;23-20-14-18(17-8-10-24-11-9-17)13-19-15-25(22(26)21(19)20)12-4-7-16-5-2-1-3-6-16;18-14-9-13-11-20(17(21)16(13)15(19)10-14)8-4-7-12-5-2-1-3-6-12/h2-8,11,14,16,21H,9-10,12-13,15,17-19H2,1H3;1-6,9-10,14-15,19H,7-8,11-13,16-18H2;1-11,15H,12-14H2;1-11,14H,12-13,15H2;3-12H,13-15H2,1-2H3;1-3,6-11,13-14H,12,15H2;3-10,12-13H,11,14H2;1-4,6-7,9-10,12-14H,11,15H2;1-3,5-6,8-11,13-14H,12,15H2;1-3,5-6,9-10H,8,11H2
InChIKeyBNFIZJMMWZVXLG-UHFFFAOYSA-N
XLogP52.52
TPSA406.96 Ų
H-Bond Donors
H-Bond Acceptors31
Rotatable Bonds42
Heavy Atoms304
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004403.10
LogP ≤ 552.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1031

Analyze 5-bromo-7-chloro-2-[3-(4-phenoxyphenyl)prop-2-ynyl]-3H-isoindol-1-one;5-bromo-7-chloro-2-(3-phenylprop-2-ynyl)-3H-isoindol-1-one;7-chloro-2-[3-(4-chlorophenyl)prop-2-ynyl]-5-pyridin-4-yl-3H-isoindol-1-one;7-chloro-2-(3-phenylprop-2-ynyl)-5-pyridin-3-yl-3H-isoindol-1-one;7-chloro-2-(3-phenylprop-2-ynyl)-5-pyridin-4-yl-3H-isoindol-1-one;7-chloro-5-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-methyl-5-[methyl(pyridin-4-ylmethyl)amino]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-methyl-5-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one with MolForge

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Related Compounds

CID 157336893
CID 157336893
CID 157806952
CID 157806952
CID 160413209
CID 160413209
5-(6-amino-3-pyridinyl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;5-(1-benzylpyrazol-4-yl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;4-[7-chloro-2-[(4-chlorophenyl)methyl]-1-oxo-3H-isoindol-5-yl]pyridine-3-carbaldehyde;7-chloro-2-[(4-chlorophenyl)methyl]-5-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]-3H-isoindol-1-one;7-chloro-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-(1-methylpyrazol-4-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-methyl-5-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-methyl-5-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 161374790
4-[[4-[[7-chloro-2-[(4-chlorophenyl)methyl]-1-oxo-3H-isoindol-5-yl]methyl]piperidin-1-yl]methyl]benzonitrile;4-[[4-[[7-chloro-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile;7-chloro-2-(3-phenylpropyl)-5-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-3H-isoindol-1-one;7-chloro-2-(3-phenylpropyl)-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-3H-isoindol-1-one;7-chloro-2-(3-phenylpropyl)-5-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]-3H-isoindol-1-one;2-[[4-(difluoromethoxy)phenyl]methyl]-7-methyl-5-pyridin-3-yl-3H-isoindol-1-one;5-ethyl-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;2-[(2-fluorophenyl)methyl]-7-methyl-5-pyridin-3-yl-3H-isoindol-1-one;2-[(3-fluorophenyl)methyl]-7-methyl-5-pyridin-3-yl-3H-isoindol-1-one;7-methyl-2-[(4-propan-2-ylphenyl)methyl]-5-pyridin-3-yl-3H-isoindol-1-one
CID 161444576

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-chloro-2-[3-(4-phenoxyphenyl)prop-2-ynyl]-3H-isoindol-1-one;5-bromo-7-chloro-2-(3-phenylprop-2-ynyl)-3H-isoindol-1-one;7-chloro-2-[3-(4-chlorophenyl)prop-2-ynyl]-5-pyridin-4-yl-3H-isoindol-1-one;7-chloro-2-(3-phenylprop-2-ynyl)-5-pyridin-3-yl-3H-isoindol-1-one;7-chloro-2-(3-phenylprop-2-ynyl)-5-pyridin-4-yl-3H-isoindol-1-one;7-chloro-5-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-methyl-5-[methyl(pyridin-4-ylmethyl)amino]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-methyl-5-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 5-bromo-7-chloro-2-[3-(4-phenoxyphenyl)prop-2-ynyl]-3H-isoindol-1-one;5-bromo-7-chloro-2-(3-phenylprop-2-ynyl)-3H-isoindol-1-one;7-chloro-2-[3-(4-chlorophenyl)prop-2-ynyl]-5-pyridin-4-yl-3H-isoindol-1-one;7-chloro-2-(3-phenylprop-2-ynyl)-5-pyridin-3-yl-3H-isoindol-1-one;7-chloro-2-(3-phenylprop-2-ynyl)-5-pyridin-4-yl-3H-isoindol-1-one;7-chloro-5-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-methyl-5-[methyl(pyridin-4-ylmethyl)amino]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-methyl-5-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one (CID 157401504) is 5-bromo-7-chloro-2-[3-(4-phenoxyphenyl)prop-2-ynyl]-3H-isoindol-1-one;5-bromo-7-chloro-2-(3-phenylprop-2-ynyl)-3H-isoindol-1-one;7-chloro-2-[3-(4-chlorophenyl)prop-2-ynyl]-5-pyridin-4-yl-3H-isoindol-1-one;7-chloro-2-(3-phenylprop-2-ynyl)-5-pyridin-3-yl-3H-isoindol-1-one;7-chloro-2-(3-phenylprop-2-ynyl)-5-pyridin-4-yl-3H-isoindol-1-one;7-chloro-5-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-methyl-5-[methyl(pyridin-4-ylmethyl)amino]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-methyl-5-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-bromo-7-chloro-2-[3-(4-phenoxyphenyl)prop-2-ynyl]-3H-isoindol-1-one;5-bromo-7-chloro-2-(3-phenylprop-2-ynyl)-3H-isoindol-1-one;7-chloro-2-[3-(4-chlorophenyl)prop-2-ynyl]-5-pyridin-4-yl-3H-isoindol-1-one;7-chloro-2-(3-phenylprop-2-ynyl)-5-pyridin-3-yl-3H-isoindol-1-one;7-chloro-2-(3-phenylprop-2-ynyl)-5-pyridin-4-yl-3H-isoindol-1-one;7-chloro-5-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-methyl-5-[methyl(pyridin-4-ylmethyl)amino]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-methyl-5-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 5-bromo-7-chloro-2-[3-(4-phenoxyphenyl)prop-2-ynyl]-3H-isoindol-1-one;5-bromo-7-chloro-2-(3-phenylprop-2-ynyl)-3H-isoindol-1-one;7-chloro-2-[3-(4-chlorophenyl)prop-2-ynyl]-5-pyridin-4-yl-3H-isoindol-1-one;7-chloro-2-(3-phenylprop-2-ynyl)-5-pyridin-3-yl-3H-isoindol-1-one;7-chloro-2-(3-phenylprop-2-ynyl)-5-pyridin-4-yl-3H-isoindol-1-one;7-chloro-5-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-methyl-5-[methyl(pyridin-4-ylmethyl)amino]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-methyl-5-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one is Cc1cc(CC2CCN(Cc3ccccn3)CC2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2.Cc1cc(N(C)Cc2ccncc2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2.O=C1c2c(Cl)cc(-c3cccnc3)cc2CN1CC#Cc1ccccc1.O=C1c2c(Cl)cc(-c3ccncc3)cc2CN1CC#Cc1ccc(Cl)cc1.O=C1c2c(Cl)cc(-c3ccncc3)cc2CN1CC#Cc1ccccc1.O=C1c2c(Cl)cc(-c3cnn(Cc4ccccn4)c3)cc2CN1Cc1ccc(OC(F)(F)F)cc1.O=C1c2c(Cl)cc(-c3cnn(Cc4cccnc4)c3)cc2CN1Cc1ccc(OC(F)(F)F)cc1.O=C1c2c(Cl)cc(Br)cc2CN1CC#Cc1ccc(Oc2ccccc2)cc1.O=C1c2c(Cl)cc(Br)cc2CN1CC#Cc1ccccc1.O=C1c2c(Cl)cc(CC3CCN(Cc4ccncc4)CC3)cc2CN1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-bromo-7-chloro-2-[3-(4-phenoxyphenyl)prop-2-ynyl]-3H-isoindol-1-one;5-bromo-7-chloro-2-(3-phenylprop-2-ynyl)-3H-isoindol-1-one;7-chloro-2-[3-(4-chlorophenyl)prop-2-ynyl]-5-pyridin-4-yl-3H-isoindol-1-one;7-chloro-2-(3-phenylprop-2-ynyl)-5-pyridin-3-yl-3H-isoindol-1-one;7-chloro-2-(3-phenylprop-2-ynyl)-5-pyridin-4-yl-3H-isoindol-1-one;7-chloro-5-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-methyl-5-[methyl(pyridin-4-ylmethyl)amino]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-methyl-5-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The InChIKey is BNFIZJMMWZVXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O2.C28H27ClF3N3O2.2C25H18ClF3N4O2.C24H22F3N3O2.C23H15BrClNO2.C22H14Cl2N2O.2C22H15ClN2O.C17H11BrClNO/c1-20-14-23(15-21-9-12-34(13-10-21)19-25-4-2-3-11-33-25)16-24-18-35(28(36)27(20)24)17-22-5-7-26(8-6-22)37-29(30,31)32;29-25-15-22(13-19-7-11-34(12-8-19)16-21-5-9-33-10-6-21)14-23-18-35(27(36)26(23)25)17-20-1-3-24(4-2-20)37-28(30,31)32;26-22-9-18(20-11-31-33(15-20)13-17-2-1-7-30-10-17)8-19-14-32(24(34)23(19)22)12-16-3-5-21(6-4-16)35-25(27,28)29;26-22-10-17(19-11-31-33(14-19)15-20-3-1-2-8-30-20)9-18-13-32(24(34)23(18)22)12-16-4-6-21(7-5-16)35-25(27,28)29;1-16-11-20(29(2)13-18-7-9-28-10-8-18)12-19-15-30(23(31)22(16)19)14-17-3-5-21(6-4-17)32-24(25,26)27;24-18-13-17-15-26(23(27)22(17)21(25)14-18)12-4-5-16-8-10-20(11-9-16)28-19-6-2-1-3-7-19;23-19-5-3-15(4-6-19)2-1-11-26-14-18-12-17(16-7-9-25-10-8-16)13-20(24)21(18)22(26)27;23-20-13-18(17-9-4-10-24-14-17)12-19-15-25(22(26)21(19)20)11-5-8-16-6-2-1-3-7-16;23-20-14-18(17-8-10-24-11-9-17)13-19-15-25(22(26)21(19)20)12-4-7-16-5-2-1-3-6-16;18-14-9-13-11-20(17(21)16(13)15(19)10-14)8-4-7-12-5-2-1-3-6-12/h2-8,11,14,16,21H,9-10,12-13,15,17-19H2,1H3;1-6,9-10,14-15,19H,7-8,11-13,16-18H2;1-11,15H,12-14H2;1-11,14H,12-13,15H2;3-12H,13-15H2,1-2H3;1-3,6-11,13-14H,12,15H2;3-10,12-13H,11,14H2;1-4,6-7,9-10,12-14H,11,15H2;1-3,5-6,8-11,13-14H,12,15H2;1-3,5-6,9-10H,8,11H2.
What are the key properties of 5-bromo-7-chloro-2-[3-(4-phenoxyphenyl)prop-2-ynyl]-3H-isoindol-1-one;5-bromo-7-chloro-2-(3-phenylprop-2-ynyl)-3H-isoindol-1-one;7-chloro-2-[3-(4-chlorophenyl)prop-2-ynyl]-5-pyridin-4-yl-3H-isoindol-1-one;7-chloro-2-(3-phenylprop-2-ynyl)-5-pyridin-3-yl-3H-isoindol-1-one;7-chloro-2-(3-phenylprop-2-ynyl)-5-pyridin-4-yl-3H-isoindol-1-one;7-chloro-5-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-methyl-5-[methyl(pyridin-4-ylmethyl)amino]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-methyl-5-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
5-bromo-7-chloro-2-[3-(4-phenoxyphenyl)prop-2-ynyl]-3H-isoindol-1-one;5-bromo-7-chloro-2-(3-phenylprop-2-ynyl)-3H-isoindol-1-one;7-chloro-2-[3-(4-chlorophenyl)prop-2-ynyl]-5-pyridin-4-yl-3H-isoindol-1-one;7-chloro-2-(3-phenylprop-2-ynyl)-5-pyridin-3-yl-3H-isoindol-1-one;7-chloro-2-(3-phenylprop-2-ynyl)-5-pyridin-4-yl-3H-isoindol-1-one;7-chloro-5-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-methyl-5-[methyl(pyridin-4-ylmethyl)amino]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-methyl-5-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one has a molecular weight of 4403.10 g/mol, XLogP of 52.52, 42 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-chloro-2-[3-(4-phenoxyphenyl)prop-2-ynyl]-3H-isoindol-1-one;5-bromo-7-chloro-2-(3-phenylprop-2-ynyl)-3H-isoindol-1-one;7-chloro-2-[3-(4-chlorophenyl)prop-2-ynyl]-5-pyridin-4-yl-3H-isoindol-1-one;7-chloro-2-(3-phenylprop-2-ynyl)-5-pyridin-3-yl-3H-isoindol-1-one;7-chloro-2-(3-phenylprop-2-ynyl)-5-pyridin-4-yl-3H-isoindol-1-one;7-chloro-5-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-methyl-5-[methyl(pyridin-4-ylmethyl)amino]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-methyl-5-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 157401504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).