2-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;1-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one;1-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one;2,2-dimethyl-3-[[7-[2-[4-[2-(2-methylisoindol-4-yl)-2-oxoethyl]cyclohexyl]ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-yl]oxy]propanenitrile;2-[4-[2-(2-ethoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;2-[4-[2-[2-(fluoromethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;methane;1-(2-methylisoindol-4-yl)-2-[4-[2-(2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]ethanone

C206H270F10N22O14S3 — CID 159158051

IUPAC2-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;1-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one;1-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one;2,2-dimethyl-3-[[7-[2-[4-[2-(2-methylisoindol-4-yl)-2-oxoethyl]cyclohexyl]ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-yl]oxy]propanenitrile;2-[4-[2-(2-ethoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;2-[4-[2-[2-(fluoromethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;methane;1-(2-methylisoindol-4-yl)-2-[4-[2-(2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]ethanone
SMILESC.C.CC(C)Oc1ccc2c(n1)CCN(CCC1CCC(CC(=O)c3cccc4cn(C)cc34)CC1)CC2.CCOc1ccc2c(n1)CCN(CCC1CCC(CC(=O)c3cccc4cn(C)cc34)CC1)CC2.Cc1ncc(CC(=O)CC2CCC(F)(CCN3CCc4ccc(OCC(F)F)nc4CC3)CC2)s1.Cc1ncc(CC(=O)CC2CCC(F)(CCN3CCc4nc(OCC(C)(F)F)sc4CC3)CC2)s1.Cn1cc2cccc(C(=O)CC3CCC(CCN4CCc5ccc(OCC(C)(C)C#N)nc5CC4)CC3)c2c1.Cn1cc2cccc(C(=O)CC3CCC(CCN4CCc5ccc(OCF)nc5CC4)CC3)c2c1.Cn1cc2cccc(C(=O)CC3CCC(F)(CCN4CCc5ccc(OCC(F)F)nc5CC4)CC3)c2c1
InChIInChI=1S/C33H42N4O2.C31H41N3O2.C30H36F3N3O2.C30H39N3O2.C29H36FN3O2.C26H34F3N3O2S.C25H34F3N3O2S2.2CH4/c1-33(2,22-34)23-39-32-12-11-26-14-17-37(18-15-30(26)35-32)16-13-24-7-9-25(10-8-24)19-31(38)28-6-4-5-27-20-36(3)21-29(27)28;1-22(2)36-31-12-11-25-14-17-34(18-15-29(25)32-31)16-13-23-7-9-24(10-8-23)19-30(35)27-6-4-5-26-20-33(3)21-28(26)27;1-35-18-23-3-2-4-24(25(23)19-35)27(37)17-21-7-11-30(33,12-8-21)13-16-36-14-9-22-5-6-29(38-20-28(31)32)34-26(22)10-15-36;1-3-35-30-12-11-24-14-17-33(18-15-28(24)31-30)16-13-22-7-9-23(10-8-22)19-29(34)26-6-4-5-25-20-32(2)21-27(25)26;1-32-18-24-3-2-4-25(26(24)19-32)28(34)17-22-7-5-21(6-8-22)11-14-33-15-12-23-9-10-29(35-20-30)31-27(23)13-16-33;1-18-30-16-22(35-18)15-21(33)14-19-4-8-26(29,9-5-19)10-13-32-11-6-20-2-3-25(34-17-24(27)28)31-23(20)7-12-32;1-17-29-15-20(34-17)14-19(32)13-18-3-7-25(28,8-4-18)9-12-31-10-5-21-22(6-11-31)35-23(30-21)33-16-24(2,26)27;;/h4-6,11-12,20-21,24-25H,7-10,13-19,23H2,1-3H3;4-6,11-12,20-24H,7-10,13-19H2,1-3H3;2-6,18-19,21,28H,7-17,20H2,1H3;4-6,11-12,20-23H,3,7-10,13-19H2,1-2H3;2-4,9-10,18-19,21-22H,5-8,11-17,20H2,1H3;2-3,16,19,24H,4-15,17H2,1H3;15,18H,3-14,16H2,1-2H3;2*1H4
InChIKeyKKDGUEYHIMPFFF-UHFFFAOYSA-N
MW3564.75 g/mol
LogP42.86
Rot. Bonds62

About 2-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;1-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one;1-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one;2,2-dimethyl-3-[[7-[2-[4-[2-(2-methylisoindol-4-yl)-2-oxoethyl]cyclohexyl]ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-yl]oxy]propanenitrile;2-[4-[2-(2-ethoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;2-[4-[2-[2-(fluoromethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;methane;1-(2-methylisoindol-4-yl)-2-[4-[2-(2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]ethanone

2-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;1-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one;1-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one;2,2-dimethyl-3-[[7-[2-[4-[2-(2-methylisoindol-4-yl)-2-oxoethyl]cyclohexyl]ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-yl]oxy]propanenitrile;2-[4-[2-(2-ethoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;2-[4-[2-[2-(fluoromethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;methane;1-(2-methylisoindol-4-yl)-2-[4-[2-(2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]ethanone (PubChem CID 159158051) has the molecular formula C206H270F10N22O14S3 and a molecular weight of 3564.75 g/mol. Its IUPAC name is 2-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;1-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one;1-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one;2,2-dimethyl-3-[[7-[2-[4-[2-(2-methylisoindol-4-yl)-2-oxoethyl]cyclohexyl]ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-yl]oxy]propanenitrile;2-[4-[2-(2-ethoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;2-[4-[2-[2-(fluoromethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;methane;1-(2-methylisoindol-4-yl)-2-[4-[2-(2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]ethanone.

Molecular Properties

Compound Name2-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;1-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one;1-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one;2,2-dimethyl-3-[[7-[2-[4-[2-(2-methylisoindol-4-yl)-2-oxoethyl]cyclohexyl]ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-yl]oxy]propanenitrile;2-[4-[2-(2-ethoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;2-[4-[2-[2-(fluoromethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;methane;1-(2-methylisoindol-4-yl)-2-[4-[2-(2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]ethanone
PubChem CID159158051
Molecular FormulaC206H270F10N22O14S3
Molecular Weight3564.75 g/mol
Exact Mass3562.01
IUPAC Name2-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;1-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one;1-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one;2,2-dimethyl-3-[[7-[2-[4-[2-(2-methylisoindol-4-yl)-2-oxoethyl]cyclohexyl]ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-yl]oxy]propanenitrile;2-[4-[2-(2-ethoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;2-[4-[2-[2-(fluoromethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;methane;1-(2-methylisoindol-4-yl)-2-[4-[2-(2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]ethanone
SMILESC.C.CC(C)Oc1ccc2c(n1)CCN(CCC1CCC(CC(=O)c3cccc4cn(C)cc34)CC1)CC2.CCOc1ccc2c(n1)CCN(CCC1CCC(CC(=O)c3cccc4cn(C)cc34)CC1)CC2.Cc1ncc(CC(=O)CC2CCC(F)(CCN3CCc4ccc(OCC(F)F)nc4CC3)CC2)s1.Cc1ncc(CC(=O)CC2CCC(F)(CCN3CCc4nc(OCC(C)(F)F)sc4CC3)CC2)s1.Cn1cc2cccc(C(=O)CC3CCC(CCN4CCc5ccc(OCC(C)(C)C#N)nc5CC4)CC3)c2c1.Cn1cc2cccc(C(=O)CC3CCC(CCN4CCc5ccc(OCF)nc5CC4)CC3)c2c1.Cn1cc2cccc(C(=O)CC3CCC(F)(CCN4CCc5ccc(OCC(F)F)nc5CC4)CC3)c2c1
InChIInChI=1S/C33H42N4O2.C31H41N3O2.C30H36F3N3O2.C30H39N3O2.C29H36FN3O2.C26H34F3N3O2S.C25H34F3N3O2S2.2CH4/c1-33(2,22-34)23-39-32-12-11-26-14-17-37(18-15-30(26)35-32)16-13-24-7-9-25(10-8-24)19-31(38)28-6-4-5-27-20-36(3)21-29(27)28;1-22(2)36-31-12-11-25-14-17-34(18-15-29(25)32-31)16-13-23-7-9-24(10-8-23)19-30(35)27-6-4-5-26-20-33(3)21-28(26)27;1-35-18-23-3-2-4-24(25(23)19-35)27(37)17-21-7-11-30(33,12-8-21)13-16-36-14-9-22-5-6-29(38-20-28(31)32)34-26(22)10-15-36;1-3-35-30-12-11-24-14-17-33(18-15-28(24)31-30)16-13-22-7-9-23(10-8-22)19-29(34)26-6-4-5-25-20-32(2)21-27(25)26;1-32-18-24-3-2-4-25(26(24)19-32)28(34)17-22-7-5-21(6-8-22)11-14-33-15-12-23-9-10-29(35-20-30)31-27(23)13-16-33;1-18-30-16-22(35-18)15-21(33)14-19-4-8-26(29,9-5-19)10-13-32-11-6-20-2-3-25(34-17-24(27)28)31-23(20)7-12-32;1-17-29-15-20(34-17)14-19(32)13-18-3-7-25(28,8-4-18)9-12-31-10-5-21-22(6-11-31)35-23(30-21)33-16-24(2,26)27;;/h4-6,11-12,20-21,24-25H,7-10,13-19,23H2,1-3H3;4-6,11-12,20-24H,7-10,13-19H2,1-3H3;2-6,18-19,21,28H,7-17,20H2,1H3;4-6,11-12,20-23H,3,7-10,13-19H2,1-2H3;2-4,9-10,18-19,21-22H,5-8,11-17,20H2,1H3;2-3,16,19,24H,4-15,17H2,1H3;15,18H,3-14,16H2,1-2H3;2*1H4
InChIKeyKKDGUEYHIMPFFF-UHFFFAOYSA-N
XLogP42.86
TPSA371.23 Ų
H-Bond Donors
H-Bond Acceptors39
Rotatable Bonds62
Heavy Atoms255
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003564.75
LogP ≤ 542.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1039

Analyze 2-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;1-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one;1-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one;2,2-dimethyl-3-[[7-[2-[4-[2-(2-methylisoindol-4-yl)-2-oxoethyl]cyclohexyl]ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-yl]oxy]propanenitrile;2-[4-[2-(2-ethoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;2-[4-[2-[2-(fluoromethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;methane;1-(2-methylisoindol-4-yl)-2-[4-[2-(2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;1-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one;1-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one;2,2-dimethyl-3-[[7-[2-[4-[2-(2-methylisoindol-4-yl)-2-oxoethyl]cyclohexyl]ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-yl]oxy]propanenitrile;2-[4-[2-(2-ethoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;2-[4-[2-[2-(fluoromethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;methane;1-(2-methylisoindol-4-yl)-2-[4-[2-(2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]ethanone?
The IUPAC name of 2-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;1-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one;1-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one;2,2-dimethyl-3-[[7-[2-[4-[2-(2-methylisoindol-4-yl)-2-oxoethyl]cyclohexyl]ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-yl]oxy]propanenitrile;2-[4-[2-(2-ethoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;2-[4-[2-[2-(fluoromethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;methane;1-(2-methylisoindol-4-yl)-2-[4-[2-(2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]ethanone (CID 159158051) is 2-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;1-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one;1-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one;2,2-dimethyl-3-[[7-[2-[4-[2-(2-methylisoindol-4-yl)-2-oxoethyl]cyclohexyl]ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-yl]oxy]propanenitrile;2-[4-[2-(2-ethoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;2-[4-[2-[2-(fluoromethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;methane;1-(2-methylisoindol-4-yl)-2-[4-[2-(2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]ethanone.
What is the SMILES notation for 2-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;1-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one;1-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one;2,2-dimethyl-3-[[7-[2-[4-[2-(2-methylisoindol-4-yl)-2-oxoethyl]cyclohexyl]ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-yl]oxy]propanenitrile;2-[4-[2-(2-ethoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;2-[4-[2-[2-(fluoromethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;methane;1-(2-methylisoindol-4-yl)-2-[4-[2-(2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]ethanone?
The canonical SMILES for 2-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;1-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one;1-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one;2,2-dimethyl-3-[[7-[2-[4-[2-(2-methylisoindol-4-yl)-2-oxoethyl]cyclohexyl]ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-yl]oxy]propanenitrile;2-[4-[2-(2-ethoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;2-[4-[2-[2-(fluoromethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;methane;1-(2-methylisoindol-4-yl)-2-[4-[2-(2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]ethanone is C.C.CC(C)Oc1ccc2c(n1)CCN(CCC1CCC(CC(=O)c3cccc4cn(C)cc34)CC1)CC2.CCOc1ccc2c(n1)CCN(CCC1CCC(CC(=O)c3cccc4cn(C)cc34)CC1)CC2.Cc1ncc(CC(=O)CC2CCC(F)(CCN3CCc4ccc(OCC(F)F)nc4CC3)CC2)s1.Cc1ncc(CC(=O)CC2CCC(F)(CCN3CCc4nc(OCC(C)(F)F)sc4CC3)CC2)s1.Cn1cc2cccc(C(=O)CC3CCC(CCN4CCc5ccc(OCC(C)(C)C#N)nc5CC4)CC3)c2c1.Cn1cc2cccc(C(=O)CC3CCC(CCN4CCc5ccc(OCF)nc5CC4)CC3)c2c1.Cn1cc2cccc(C(=O)CC3CCC(F)(CCN4CCc5ccc(OCC(F)F)nc5CC4)CC3)c2c1.
What is the InChIKey of 2-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;1-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one;1-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one;2,2-dimethyl-3-[[7-[2-[4-[2-(2-methylisoindol-4-yl)-2-oxoethyl]cyclohexyl]ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-yl]oxy]propanenitrile;2-[4-[2-(2-ethoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;2-[4-[2-[2-(fluoromethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;methane;1-(2-methylisoindol-4-yl)-2-[4-[2-(2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]ethanone?
The InChIKey is KKDGUEYHIMPFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O2.C31H41N3O2.C30H36F3N3O2.C30H39N3O2.C29H36FN3O2.C26H34F3N3O2S.C25H34F3N3O2S2.2CH4/c1-33(2,22-34)23-39-32-12-11-26-14-17-37(18-15-30(26)35-32)16-13-24-7-9-25(10-8-24)19-31(38)28-6-4-5-27-20-36(3)21-29(27)28;1-22(2)36-31-12-11-25-14-17-34(18-15-29(25)32-31)16-13-23-7-9-24(10-8-23)19-30(35)27-6-4-5-26-20-33(3)21-28(26)27;1-35-18-23-3-2-4-24(25(23)19-35)27(37)17-21-7-11-30(33,12-8-21)13-16-36-14-9-22-5-6-29(38-20-28(31)32)34-26(22)10-15-36;1-3-35-30-12-11-24-14-17-33(18-15-28(24)31-30)16-13-22-7-9-23(10-8-22)19-29(34)26-6-4-5-25-20-32(2)21-27(25)26;1-32-18-24-3-2-4-25(26(24)19-32)28(34)17-22-7-5-21(6-8-22)11-14-33-15-12-23-9-10-29(35-20-30)31-27(23)13-16-33;1-18-30-16-22(35-18)15-21(33)14-19-4-8-26(29,9-5-19)10-13-32-11-6-20-2-3-25(34-17-24(27)28)31-23(20)7-12-32;1-17-29-15-20(34-17)14-19(32)13-18-3-7-25(28,8-4-18)9-12-31-10-5-21-22(6-11-31)35-23(30-21)33-16-24(2,26)27;;/h4-6,11-12,20-21,24-25H,7-10,13-19,23H2,1-3H3;4-6,11-12,20-24H,7-10,13-19H2,1-3H3;2-6,18-19,21,28H,7-17,20H2,1H3;4-6,11-12,20-23H,3,7-10,13-19H2,1-2H3;2-4,9-10,18-19,21-22H,5-8,11-17,20H2,1H3;2-3,16,19,24H,4-15,17H2,1H3;15,18H,3-14,16H2,1-2H3;2*1H4.
What are the key properties of 2-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;1-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one;1-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one;2,2-dimethyl-3-[[7-[2-[4-[2-(2-methylisoindol-4-yl)-2-oxoethyl]cyclohexyl]ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-yl]oxy]propanenitrile;2-[4-[2-(2-ethoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;2-[4-[2-[2-(fluoromethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;methane;1-(2-methylisoindol-4-yl)-2-[4-[2-(2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]ethanone?
2-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;1-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one;1-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one;2,2-dimethyl-3-[[7-[2-[4-[2-(2-methylisoindol-4-yl)-2-oxoethyl]cyclohexyl]ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-yl]oxy]propanenitrile;2-[4-[2-(2-ethoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;2-[4-[2-[2-(fluoromethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;methane;1-(2-methylisoindol-4-yl)-2-[4-[2-(2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]ethanone has a molecular weight of 3564.75 g/mol, XLogP of 42.86, 62 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;1-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one;1-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one;2,2-dimethyl-3-[[7-[2-[4-[2-(2-methylisoindol-4-yl)-2-oxoethyl]cyclohexyl]ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-yl]oxy]propanenitrile;2-[4-[2-(2-ethoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;2-[4-[2-[2-(fluoromethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;methane;1-(2-methylisoindol-4-yl)-2-[4-[2-(2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]ethanone is sourced from PubChem (CID 159158051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).