2-(1,1-dideuterioethyl)-5-propan-2-ylisoquinolin-1-one;2-(difluoromethyl)-5-propan-2-ylisoquinolin-1-one;2,5-di(propan-2-yl)isoquinolin-1-one;2-ethyl-5-propan-2-ylisoquinolin-1-one;2-(2-fluoropropyl)-5-propan-2-ylisoquinolin-1-one;1-methyl-2-methylidene-5-propan-2-ylquinoline;1-methyl-4-propan-2-ylbenzimidazole;1-methyl-7-propan-2-ylbenzimidazole;1-methyl-7-propan-2-ylbenzotriazole;1-methyl-7-propan-2-ylindazole;3-methyl-4-propan-2-yl-2H-indazole;1-methyl-4-propan-2-ylindole;2-methyl-5-propan-2-ylisoquinolin-1-one;1-methyl-4-propan-2-ylpyrrolo[2,3-b]pyridine;3-methyl-8-propan-2-ylquinazolin-4-one;5-propan-2-yl-3,4-dihydro-2H-naphthalen-1-one;4-propan-2-yl-1H-indazole;5-propan-2-yl-2H-naphthalen-1-one;3-propan-2-ylpyrazolo[1,5-b]pyridazine;5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one

C246H297F6N29O10 — CID 159877003

IUPAC2-(1,1-dideuterioethyl)-5-propan-2-ylisoquinolin-1-one;2-(difluoromethyl)-5-propan-2-ylisoquinolin-1-one;2,5-di(propan-2-yl)isoquinolin-1-one;2-ethyl-5-propan-2-ylisoquinolin-1-one;2-(2-fluoropropyl)-5-propan-2-ylisoquinolin-1-one;1-methyl-2-methylidene-5-propan-2-ylquinoline;1-methyl-4-propan-2-ylbenzimidazole;1-methyl-7-propan-2-ylbenzimidazole;1-methyl-7-propan-2-ylbenzotriazole;1-methyl-7-propan-2-ylindazole;3-methyl-4-propan-2-yl-2H-indazole;1-methyl-4-propan-2-ylindole;2-methyl-5-propan-2-ylisoquinolin-1-one;1-methyl-4-propan-2-ylpyrrolo[2,3-b]pyridine;3-methyl-8-propan-2-ylquinazolin-4-one;5-propan-2-yl-3,4-dihydro-2H-naphthalen-1-one;4-propan-2-yl-1H-indazole;5-propan-2-yl-2H-naphthalen-1-one;3-propan-2-ylpyrazolo[1,5-b]pyridazine;5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
SMILESC=C1C=Cc2c(C(C)C)cccc2N1C.CC(C)c1cccc2[nH]ncc12.CC(C)c1cccc2c(=O)n(C(C)C)ccc12.CC(C)c1cccc2c(=O)n(C(F)F)ccc12.CC(C)c1cccc2c(=O)n(C)ccc12.CC(C)c1cccc2c(=O)n(C)cnc12.CC(C)c1cccc2c1C=CCC2=O.CC(C)c1cccc2c1CCCC2=O.CC(C)c1cccc2c1CCN(CC(F)(F)F)C2=O.CC(C)c1cccc2c1ccn2C.CC(C)c1cccc2c1ncn2C.CC(C)c1cccc2cnn(C)c12.CC(C)c1cccc2ncn(C)c12.CC(C)c1cccc2nnn(C)c12.CC(C)c1ccnc2c1ccn2C.CC(C)c1cnn2ncccc12.CC(F)Cn1ccc2c(C(C)C)cccc2c1=O.CCn1ccc2c(C(C)C)cccc2c1=O.Cc1[nH]nc2cccc(C(C)C)c12.[2H]C([2H])(C)n1ccc2c(C(C)C)cccc2c1=O
InChIInChI=1S/C15H18FNO.C15H19NO.C14H16F3NO.2C14H17NO.C14H17N.C13H13F2NO.C13H15NO.C13H16O.C13H14O.C12H14N2O.C12H15N.5C11H14N2.C10H13N3.C10H12N2.C9H11N3/c1-10(2)12-5-4-6-14-13(12)7-8-17(15(14)18)9-11(3)16;1-10(2)12-6-5-7-14-13(12)8-9-16(11(3)4)15(14)17;1-9(2)10-4-3-5-12-11(10)6-7-18(13(12)19)8-14(15,16)17;2*1-4-15-9-8-12-11(10(2)3)6-5-7-13(12)14(15)16;1-10(2)12-6-5-7-14-13(12)9-8-11(3)15(14)4;1-8(2)9-4-3-5-11-10(9)6-7-16(12(11)17)13(14)15;1-9(2)10-5-4-6-12-11(10)7-8-14(3)13(12)15;2*1-9(2)10-5-3-7-12-11(10)6-4-8-13(12)14;1-8(2)9-5-4-6-10-11(9)13-7-14(3)12(10)15;1-9(2)10-5-4-6-12-11(10)7-8-13(12)3;1-8(2)9-4-6-12-11-10(9)5-7-13(11)3;1-8(2)9-5-4-6-10-11(9)12-7-13(10)3;1-8(2)9-5-4-6-10-11(9)13(3)7-12-10;1-8(2)10-6-4-5-9-7-12-13(3)11(9)10;1-7(2)9-5-4-6-10-11(9)8(3)12-13-10;1-7(2)8-5-4-6-9-10(8)13(3)12-11-9;1-7(2)8-4-3-5-10-9(8)6-11-12-10;1-7(2)8-6-11-12-9(8)4-3-5-10-12/h4-8,10-11H,9H2,1-3H3;5-11H,1-4H3;3-5,9H,6-8H2,1-2H3;2*5-10H,4H2,1-3H3;5-10H,3H2,1-2,4H3;3-8,13H,1-2H3;4-9H,1-3H3;3,5,7,9H,4,6,8H2,1-2H3;3-7,9H,8H2,1-2H3;4-8H,1-3H3;4-9H,1-3H3;4*4-8H,1-3H3;4-7H,1-3H3,(H,12,13);4-7H,1-3H3;3-7H,1-2H3,(H,11,12);3-7H,1-2H3/i;;;4D2;;;;;;;;;;;;;;;;
InChIKeyNTANNEPWAMTPJK-JGDWQCTESA-N
MW3936.28 g/mol
LogP59.33
Rot. Bonds27

About 2-(1,1-dideuterioethyl)-5-propan-2-ylisoquinolin-1-one;2-(difluoromethyl)-5-propan-2-ylisoquinolin-1-one;2,5-di(propan-2-yl)isoquinolin-1-one;2-ethyl-5-propan-2-ylisoquinolin-1-one;2-(2-fluoropropyl)-5-propan-2-ylisoquinolin-1-one;1-methyl-2-methylidene-5-propan-2-ylquinoline;1-methyl-4-propan-2-ylbenzimidazole;1-methyl-7-propan-2-ylbenzimidazole;1-methyl-7-propan-2-ylbenzotriazole;1-methyl-7-propan-2-ylindazole;3-methyl-4-propan-2-yl-2H-indazole;1-methyl-4-propan-2-ylindole;2-methyl-5-propan-2-ylisoquinolin-1-one;1-methyl-4-propan-2-ylpyrrolo[2,3-b]pyridine;3-methyl-8-propan-2-ylquinazolin-4-one;5-propan-2-yl-3,4-dihydro-2H-naphthalen-1-one;4-propan-2-yl-1H-indazole;5-propan-2-yl-2H-naphthalen-1-one;3-propan-2-ylpyrazolo[1,5-b]pyridazine;5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one

2-(1,1-dideuterioethyl)-5-propan-2-ylisoquinolin-1-one;2-(difluoromethyl)-5-propan-2-ylisoquinolin-1-one;2,5-di(propan-2-yl)isoquinolin-1-one;2-ethyl-5-propan-2-ylisoquinolin-1-one;2-(2-fluoropropyl)-5-propan-2-ylisoquinolin-1-one;1-methyl-2-methylidene-5-propan-2-ylquinoline;1-methyl-4-propan-2-ylbenzimidazole;1-methyl-7-propan-2-ylbenzimidazole;1-methyl-7-propan-2-ylbenzotriazole;1-methyl-7-propan-2-ylindazole;3-methyl-4-propan-2-yl-2H-indazole;1-methyl-4-propan-2-ylindole;2-methyl-5-propan-2-ylisoquinolin-1-one;1-methyl-4-propan-2-ylpyrrolo[2,3-b]pyridine;3-methyl-8-propan-2-ylquinazolin-4-one;5-propan-2-yl-3,4-dihydro-2H-naphthalen-1-one;4-propan-2-yl-1H-indazole;5-propan-2-yl-2H-naphthalen-1-one;3-propan-2-ylpyrazolo[1,5-b]pyridazine;5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 159877003) has the molecular formula C246H297F6N29O10 and a molecular weight of 3936.28 g/mol. Its IUPAC name is 2-(1,1-dideuterioethyl)-5-propan-2-ylisoquinolin-1-one;2-(difluoromethyl)-5-propan-2-ylisoquinolin-1-one;2,5-di(propan-2-yl)isoquinolin-1-one;2-ethyl-5-propan-2-ylisoquinolin-1-one;2-(2-fluoropropyl)-5-propan-2-ylisoquinolin-1-one;1-methyl-2-methylidene-5-propan-2-ylquinoline;1-methyl-4-propan-2-ylbenzimidazole;1-methyl-7-propan-2-ylbenzimidazole;1-methyl-7-propan-2-ylbenzotriazole;1-methyl-7-propan-2-ylindazole;3-methyl-4-propan-2-yl-2H-indazole;1-methyl-4-propan-2-ylindole;2-methyl-5-propan-2-ylisoquinolin-1-one;1-methyl-4-propan-2-ylpyrrolo[2,3-b]pyridine;3-methyl-8-propan-2-ylquinazolin-4-one;5-propan-2-yl-3,4-dihydro-2H-naphthalen-1-one;4-propan-2-yl-1H-indazole;5-propan-2-yl-2H-naphthalen-1-one;3-propan-2-ylpyrazolo[1,5-b]pyridazine;5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-(1,1-dideuterioethyl)-5-propan-2-ylisoquinolin-1-one;2-(difluoromethyl)-5-propan-2-ylisoquinolin-1-one;2,5-di(propan-2-yl)isoquinolin-1-one;2-ethyl-5-propan-2-ylisoquinolin-1-one;2-(2-fluoropropyl)-5-propan-2-ylisoquinolin-1-one;1-methyl-2-methylidene-5-propan-2-ylquinoline;1-methyl-4-propan-2-ylbenzimidazole;1-methyl-7-propan-2-ylbenzimidazole;1-methyl-7-propan-2-ylbenzotriazole;1-methyl-7-propan-2-ylindazole;3-methyl-4-propan-2-yl-2H-indazole;1-methyl-4-propan-2-ylindole;2-methyl-5-propan-2-ylisoquinolin-1-one;1-methyl-4-propan-2-ylpyrrolo[2,3-b]pyridine;3-methyl-8-propan-2-ylquinazolin-4-one;5-propan-2-yl-3,4-dihydro-2H-naphthalen-1-one;4-propan-2-yl-1H-indazole;5-propan-2-yl-2H-naphthalen-1-one;3-propan-2-ylpyrazolo[1,5-b]pyridazine;5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID159877003
Molecular FormulaC246H297F6N29O10
Molecular Weight3936.28 g/mol
Exact Mass3933.37
IUPAC Name2-(1,1-dideuterioethyl)-5-propan-2-ylisoquinolin-1-one;2-(difluoromethyl)-5-propan-2-ylisoquinolin-1-one;2,5-di(propan-2-yl)isoquinolin-1-one;2-ethyl-5-propan-2-ylisoquinolin-1-one;2-(2-fluoropropyl)-5-propan-2-ylisoquinolin-1-one;1-methyl-2-methylidene-5-propan-2-ylquinoline;1-methyl-4-propan-2-ylbenzimidazole;1-methyl-7-propan-2-ylbenzimidazole;1-methyl-7-propan-2-ylbenzotriazole;1-methyl-7-propan-2-ylindazole;3-methyl-4-propan-2-yl-2H-indazole;1-methyl-4-propan-2-ylindole;2-methyl-5-propan-2-ylisoquinolin-1-one;1-methyl-4-propan-2-ylpyrrolo[2,3-b]pyridine;3-methyl-8-propan-2-ylquinazolin-4-one;5-propan-2-yl-3,4-dihydro-2H-naphthalen-1-one;4-propan-2-yl-1H-indazole;5-propan-2-yl-2H-naphthalen-1-one;3-propan-2-ylpyrazolo[1,5-b]pyridazine;5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
SMILESC=C1C=Cc2c(C(C)C)cccc2N1C.CC(C)c1cccc2[nH]ncc12.CC(C)c1cccc2c(=O)n(C(C)C)ccc12.CC(C)c1cccc2c(=O)n(C(F)F)ccc12.CC(C)c1cccc2c(=O)n(C)ccc12.CC(C)c1cccc2c(=O)n(C)cnc12.CC(C)c1cccc2c1C=CCC2=O.CC(C)c1cccc2c1CCCC2=O.CC(C)c1cccc2c1CCN(CC(F)(F)F)C2=O.CC(C)c1cccc2c1ccn2C.CC(C)c1cccc2c1ncn2C.CC(C)c1cccc2cnn(C)c12.CC(C)c1cccc2ncn(C)c12.CC(C)c1cccc2nnn(C)c12.CC(C)c1ccnc2c1ccn2C.CC(C)c1cnn2ncccc12.CC(F)Cn1ccc2c(C(C)C)cccc2c1=O.CCn1ccc2c(C(C)C)cccc2c1=O.Cc1[nH]nc2cccc(C(C)C)c12.[2H]C([2H])(C)n1ccc2c(C(C)C)cccc2c1=O
InChIInChI=1S/C15H18FNO.C15H19NO.C14H16F3NO.2C14H17NO.C14H17N.C13H13F2NO.C13H15NO.C13H16O.C13H14O.C12H14N2O.C12H15N.5C11H14N2.C10H13N3.C10H12N2.C9H11N3/c1-10(2)12-5-4-6-14-13(12)7-8-17(15(14)18)9-11(3)16;1-10(2)12-6-5-7-14-13(12)8-9-16(11(3)4)15(14)17;1-9(2)10-4-3-5-12-11(10)6-7-18(13(12)19)8-14(15,16)17;2*1-4-15-9-8-12-11(10(2)3)6-5-7-13(12)14(15)16;1-10(2)12-6-5-7-14-13(12)9-8-11(3)15(14)4;1-8(2)9-4-3-5-11-10(9)6-7-16(12(11)17)13(14)15;1-9(2)10-5-4-6-12-11(10)7-8-14(3)13(12)15;2*1-9(2)10-5-3-7-12-11(10)6-4-8-13(12)14;1-8(2)9-5-4-6-10-11(9)13-7-14(3)12(10)15;1-9(2)10-5-4-6-12-11(10)7-8-13(12)3;1-8(2)9-4-6-12-11-10(9)5-7-13(11)3;1-8(2)9-5-4-6-10-11(9)12-7-13(10)3;1-8(2)9-5-4-6-10-11(9)13(3)7-12-10;1-8(2)10-6-4-5-9-7-12-13(3)11(9)10;1-7(2)9-5-4-6-10-11(9)8(3)12-13-10;1-7(2)8-5-4-6-9-10(8)13(3)12-11-9;1-7(2)8-4-3-5-10-9(8)6-11-12-10;1-7(2)8-6-11-12-9(8)4-3-5-10-12/h4-8,10-11H,9H2,1-3H3;5-11H,1-4H3;3-5,9H,6-8H2,1-2H3;2*5-10H,4H2,1-3H3;5-10H,3H2,1-2,4H3;3-8,13H,1-2H3;4-9H,1-3H3;3,5,7,9H,4,6,8H2,1-2H3;3-7,9H,8H2,1-2H3;4-8H,1-3H3;4-9H,1-3H3;4*4-8H,1-3H3;4-7H,1-3H3,(H,12,13);4-7H,1-3H3;3-7H,1-2H3,(H,11,12);3-7H,1-2H3/i;;;4D2;;;;;;;;;;;;;;;;
InChIKeyNTANNEPWAMTPJK-JGDWQCTESA-N
XLogP59.33
TPSA419.05 Ų
H-Bond Donors2
H-Bond Acceptors36
Rotatable Bonds27
Heavy Atoms291
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003936.28
LogP ≤ 559.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1036

Analyze 2-(1,1-dideuterioethyl)-5-propan-2-ylisoquinolin-1-one;2-(difluoromethyl)-5-propan-2-ylisoquinolin-1-one;2,5-di(propan-2-yl)isoquinolin-1-one;2-ethyl-5-propan-2-ylisoquinolin-1-one;2-(2-fluoropropyl)-5-propan-2-ylisoquinolin-1-one;1-methyl-2-methylidene-5-propan-2-ylquinoline;1-methyl-4-propan-2-ylbenzimidazole;1-methyl-7-propan-2-ylbenzimidazole;1-methyl-7-propan-2-ylbenzotriazole;1-methyl-7-propan-2-ylindazole;3-methyl-4-propan-2-yl-2H-indazole;1-methyl-4-propan-2-ylindole;2-methyl-5-propan-2-ylisoquinolin-1-one;1-methyl-4-propan-2-ylpyrrolo[2,3-b]pyridine;3-methyl-8-propan-2-ylquinazolin-4-one;5-propan-2-yl-3,4-dihydro-2H-naphthalen-1-one;4-propan-2-yl-1H-indazole;5-propan-2-yl-2H-naphthalen-1-one;3-propan-2-ylpyrazolo[1,5-b]pyridazine;5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one with MolForge

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Related Compounds

US12473304, Example 297
CID 156828749
US12473304, Example 322
CID 156829809
5-[1-[5-[3-carbamoyl-1-[2-[2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyridazin-3-yl]pyridazin-1-ium-4-yl]-1-[2-[4-fluoro-2-[[2-(5-methyl-3-oxopyrazolidin-1-yl)-3-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
CID 123927541
5-[7-(difluoromethyl)-3-[1-[5-[7-(difluoromethyl)-3-[1-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-indol-7-yl]ethyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]ethyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,7-dimethyl-1H-pyrrolo[2,3-c]pyridine-3-carboxamide
CID 132181501
3-[7-(difluoromethyl)-6-[1-[2-[[3-[6-[1-methyl-5-[[4-[2-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyrazol-1-yl]methyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)indazole-5-carbonyl]amino]ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)indazole-5-carboxamide
CID 132181733
N-[2-[4-[7-(difluoromethyl)-1-[1-[[7-(difluoromethyl)-1-(1,3-dimethyl-2-oxo-7-propylbenzimidazol-5-yl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-3-yl]methyl]-7-methyl-3-(methylcarbamoyl)indol-5-yl]-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]ethyl]-1-methyl-3-[3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]-2-oxobenzimidazole-5-carboxamide
CID 132181762
[6-[4-[[2-[2-(3,3-difluoroazetidine-1-carbonyl)-3-methylbenzimidazol-5-yl]-6-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-4-yl]methyl-[5-(1H-pyrazol-4-yl)-2-pyridinyl]amino]pyrimidin-2-yl]-1-methylindol-2-yl]-(3,3-difluoroazetidin-1-yl)methanone
CID 137387441
[6-[5-[4-[1-[2-[[2-[2-(3,3-difluoroazetidine-1-carbonyl)imidazo[1,2-a]pyridin-7-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]pyrazol-4-yl]anilino]-1,2,4-triazin-3-yl]-1-methylindol-2-yl]-(3,3-difluoroazetidin-1-yl)methanone
CID 137387443
6-[4-[2-[6-(1H-indazol-5-ylamino)-2-[2-(pyridin-4-ylcarbamoyl)-2,3-dihydro-1H-indol-6-yl]pyrimidin-4-yl]-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide
CID 137387849
2-[7-(difluoromethyl)-4-[2-[5-[7-(difluoromethyl)-4-[2-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-indol-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,5-dimethylpyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 138655261
N-[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-7-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-benzimidazol-4-yl]phenyl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
CID 144667648
N-[5-[6-fluoro-7-[2-fluoro-5-[2-[6-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]-3-[4-(4-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
CID 145034805

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dideuterioethyl)-5-propan-2-ylisoquinolin-1-one;2-(difluoromethyl)-5-propan-2-ylisoquinolin-1-one;2,5-di(propan-2-yl)isoquinolin-1-one;2-ethyl-5-propan-2-ylisoquinolin-1-one;2-(2-fluoropropyl)-5-propan-2-ylisoquinolin-1-one;1-methyl-2-methylidene-5-propan-2-ylquinoline;1-methyl-4-propan-2-ylbenzimidazole;1-methyl-7-propan-2-ylbenzimidazole;1-methyl-7-propan-2-ylbenzotriazole;1-methyl-7-propan-2-ylindazole;3-methyl-4-propan-2-yl-2H-indazole;1-methyl-4-propan-2-ylindole;2-methyl-5-propan-2-ylisoquinolin-1-one;1-methyl-4-propan-2-ylpyrrolo[2,3-b]pyridine;3-methyl-8-propan-2-ylquinazolin-4-one;5-propan-2-yl-3,4-dihydro-2H-naphthalen-1-one;4-propan-2-yl-1H-indazole;5-propan-2-yl-2H-naphthalen-1-one;3-propan-2-ylpyrazolo[1,5-b]pyridazine;5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-(1,1-dideuterioethyl)-5-propan-2-ylisoquinolin-1-one;2-(difluoromethyl)-5-propan-2-ylisoquinolin-1-one;2,5-di(propan-2-yl)isoquinolin-1-one;2-ethyl-5-propan-2-ylisoquinolin-1-one;2-(2-fluoropropyl)-5-propan-2-ylisoquinolin-1-one;1-methyl-2-methylidene-5-propan-2-ylquinoline;1-methyl-4-propan-2-ylbenzimidazole;1-methyl-7-propan-2-ylbenzimidazole;1-methyl-7-propan-2-ylbenzotriazole;1-methyl-7-propan-2-ylindazole;3-methyl-4-propan-2-yl-2H-indazole;1-methyl-4-propan-2-ylindole;2-methyl-5-propan-2-ylisoquinolin-1-one;1-methyl-4-propan-2-ylpyrrolo[2,3-b]pyridine;3-methyl-8-propan-2-ylquinazolin-4-one;5-propan-2-yl-3,4-dihydro-2H-naphthalen-1-one;4-propan-2-yl-1H-indazole;5-propan-2-yl-2H-naphthalen-1-one;3-propan-2-ylpyrazolo[1,5-b]pyridazine;5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one (CID 159877003) is 2-(1,1-dideuterioethyl)-5-propan-2-ylisoquinolin-1-one;2-(difluoromethyl)-5-propan-2-ylisoquinolin-1-one;2,5-di(propan-2-yl)isoquinolin-1-one;2-ethyl-5-propan-2-ylisoquinolin-1-one;2-(2-fluoropropyl)-5-propan-2-ylisoquinolin-1-one;1-methyl-2-methylidene-5-propan-2-ylquinoline;1-methyl-4-propan-2-ylbenzimidazole;1-methyl-7-propan-2-ylbenzimidazole;1-methyl-7-propan-2-ylbenzotriazole;1-methyl-7-propan-2-ylindazole;3-methyl-4-propan-2-yl-2H-indazole;1-methyl-4-propan-2-ylindole;2-methyl-5-propan-2-ylisoquinolin-1-one;1-methyl-4-propan-2-ylpyrrolo[2,3-b]pyridine;3-methyl-8-propan-2-ylquinazolin-4-one;5-propan-2-yl-3,4-dihydro-2H-naphthalen-1-one;4-propan-2-yl-1H-indazole;5-propan-2-yl-2H-naphthalen-1-one;3-propan-2-ylpyrazolo[1,5-b]pyridazine;5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-(1,1-dideuterioethyl)-5-propan-2-ylisoquinolin-1-one;2-(difluoromethyl)-5-propan-2-ylisoquinolin-1-one;2,5-di(propan-2-yl)isoquinolin-1-one;2-ethyl-5-propan-2-ylisoquinolin-1-one;2-(2-fluoropropyl)-5-propan-2-ylisoquinolin-1-one;1-methyl-2-methylidene-5-propan-2-ylquinoline;1-methyl-4-propan-2-ylbenzimidazole;1-methyl-7-propan-2-ylbenzimidazole;1-methyl-7-propan-2-ylbenzotriazole;1-methyl-7-propan-2-ylindazole;3-methyl-4-propan-2-yl-2H-indazole;1-methyl-4-propan-2-ylindole;2-methyl-5-propan-2-ylisoquinolin-1-one;1-methyl-4-propan-2-ylpyrrolo[2,3-b]pyridine;3-methyl-8-propan-2-ylquinazolin-4-one;5-propan-2-yl-3,4-dihydro-2H-naphthalen-1-one;4-propan-2-yl-1H-indazole;5-propan-2-yl-2H-naphthalen-1-one;3-propan-2-ylpyrazolo[1,5-b]pyridazine;5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-(1,1-dideuterioethyl)-5-propan-2-ylisoquinolin-1-one;2-(difluoromethyl)-5-propan-2-ylisoquinolin-1-one;2,5-di(propan-2-yl)isoquinolin-1-one;2-ethyl-5-propan-2-ylisoquinolin-1-one;2-(2-fluoropropyl)-5-propan-2-ylisoquinolin-1-one;1-methyl-2-methylidene-5-propan-2-ylquinoline;1-methyl-4-propan-2-ylbenzimidazole;1-methyl-7-propan-2-ylbenzimidazole;1-methyl-7-propan-2-ylbenzotriazole;1-methyl-7-propan-2-ylindazole;3-methyl-4-propan-2-yl-2H-indazole;1-methyl-4-propan-2-ylindole;2-methyl-5-propan-2-ylisoquinolin-1-one;1-methyl-4-propan-2-ylpyrrolo[2,3-b]pyridine;3-methyl-8-propan-2-ylquinazolin-4-one;5-propan-2-yl-3,4-dihydro-2H-naphthalen-1-one;4-propan-2-yl-1H-indazole;5-propan-2-yl-2H-naphthalen-1-one;3-propan-2-ylpyrazolo[1,5-b]pyridazine;5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one is C=C1C=Cc2c(C(C)C)cccc2N1C.CC(C)c1cccc2[nH]ncc12.CC(C)c1cccc2c(=O)n(C(C)C)ccc12.CC(C)c1cccc2c(=O)n(C(F)F)ccc12.CC(C)c1cccc2c(=O)n(C)ccc12.CC(C)c1cccc2c(=O)n(C)cnc12.CC(C)c1cccc2c1C=CCC2=O.CC(C)c1cccc2c1CCCC2=O.CC(C)c1cccc2c1CCN(CC(F)(F)F)C2=O.CC(C)c1cccc2c1ccn2C.CC(C)c1cccc2c1ncn2C.CC(C)c1cccc2cnn(C)c12.CC(C)c1cccc2ncn(C)c12.CC(C)c1cccc2nnn(C)c12.CC(C)c1ccnc2c1ccn2C.CC(C)c1cnn2ncccc12.CC(F)Cn1ccc2c(C(C)C)cccc2c1=O.CCn1ccc2c(C(C)C)cccc2c1=O.Cc1[nH]nc2cccc(C(C)C)c12.[2H]C([2H])(C)n1ccc2c(C(C)C)cccc2c1=O.
What is the InChIKey of 2-(1,1-dideuterioethyl)-5-propan-2-ylisoquinolin-1-one;2-(difluoromethyl)-5-propan-2-ylisoquinolin-1-one;2,5-di(propan-2-yl)isoquinolin-1-one;2-ethyl-5-propan-2-ylisoquinolin-1-one;2-(2-fluoropropyl)-5-propan-2-ylisoquinolin-1-one;1-methyl-2-methylidene-5-propan-2-ylquinoline;1-methyl-4-propan-2-ylbenzimidazole;1-methyl-7-propan-2-ylbenzimidazole;1-methyl-7-propan-2-ylbenzotriazole;1-methyl-7-propan-2-ylindazole;3-methyl-4-propan-2-yl-2H-indazole;1-methyl-4-propan-2-ylindole;2-methyl-5-propan-2-ylisoquinolin-1-one;1-methyl-4-propan-2-ylpyrrolo[2,3-b]pyridine;3-methyl-8-propan-2-ylquinazolin-4-one;5-propan-2-yl-3,4-dihydro-2H-naphthalen-1-one;4-propan-2-yl-1H-indazole;5-propan-2-yl-2H-naphthalen-1-one;3-propan-2-ylpyrazolo[1,5-b]pyridazine;5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is NTANNEPWAMTPJK-JGDWQCTESA-N. The full InChI is InChI=1S/C15H18FNO.C15H19NO.C14H16F3NO.2C14H17NO.C14H17N.C13H13F2NO.C13H15NO.C13H16O.C13H14O.C12H14N2O.C12H15N.5C11H14N2.C10H13N3.C10H12N2.C9H11N3/c1-10(2)12-5-4-6-14-13(12)7-8-17(15(14)18)9-11(3)16;1-10(2)12-6-5-7-14-13(12)8-9-16(11(3)4)15(14)17;1-9(2)10-4-3-5-12-11(10)6-7-18(13(12)19)8-14(15,16)17;2*1-4-15-9-8-12-11(10(2)3)6-5-7-13(12)14(15)16;1-10(2)12-6-5-7-14-13(12)9-8-11(3)15(14)4;1-8(2)9-4-3-5-11-10(9)6-7-16(12(11)17)13(14)15;1-9(2)10-5-4-6-12-11(10)7-8-14(3)13(12)15;2*1-9(2)10-5-3-7-12-11(10)6-4-8-13(12)14;1-8(2)9-5-4-6-10-11(9)13-7-14(3)12(10)15;1-9(2)10-5-4-6-12-11(10)7-8-13(12)3;1-8(2)9-4-6-12-11-10(9)5-7-13(11)3;1-8(2)9-5-4-6-10-11(9)12-7-13(10)3;1-8(2)9-5-4-6-10-11(9)13(3)7-12-10;1-8(2)10-6-4-5-9-7-12-13(3)11(9)10;1-7(2)9-5-4-6-10-11(9)8(3)12-13-10;1-7(2)8-5-4-6-9-10(8)13(3)12-11-9;1-7(2)8-4-3-5-10-9(8)6-11-12-10;1-7(2)8-6-11-12-9(8)4-3-5-10-12/h4-8,10-11H,9H2,1-3H3;5-11H,1-4H3;3-5,9H,6-8H2,1-2H3;2*5-10H,4H2,1-3H3;5-10H,3H2,1-2,4H3;3-8,13H,1-2H3;4-9H,1-3H3;3,5,7,9H,4,6,8H2,1-2H3;3-7,9H,8H2,1-2H3;4-8H,1-3H3;4-9H,1-3H3;4*4-8H,1-3H3;4-7H,1-3H3,(H,12,13);4-7H,1-3H3;3-7H,1-2H3,(H,11,12);3-7H,1-2H3/i;;;4D2;;;;;;;;;;;;;;;;.
What are the key properties of 2-(1,1-dideuterioethyl)-5-propan-2-ylisoquinolin-1-one;2-(difluoromethyl)-5-propan-2-ylisoquinolin-1-one;2,5-di(propan-2-yl)isoquinolin-1-one;2-ethyl-5-propan-2-ylisoquinolin-1-one;2-(2-fluoropropyl)-5-propan-2-ylisoquinolin-1-one;1-methyl-2-methylidene-5-propan-2-ylquinoline;1-methyl-4-propan-2-ylbenzimidazole;1-methyl-7-propan-2-ylbenzimidazole;1-methyl-7-propan-2-ylbenzotriazole;1-methyl-7-propan-2-ylindazole;3-methyl-4-propan-2-yl-2H-indazole;1-methyl-4-propan-2-ylindole;2-methyl-5-propan-2-ylisoquinolin-1-one;1-methyl-4-propan-2-ylpyrrolo[2,3-b]pyridine;3-methyl-8-propan-2-ylquinazolin-4-one;5-propan-2-yl-3,4-dihydro-2H-naphthalen-1-one;4-propan-2-yl-1H-indazole;5-propan-2-yl-2H-naphthalen-1-one;3-propan-2-ylpyrazolo[1,5-b]pyridazine;5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
2-(1,1-dideuterioethyl)-5-propan-2-ylisoquinolin-1-one;2-(difluoromethyl)-5-propan-2-ylisoquinolin-1-one;2,5-di(propan-2-yl)isoquinolin-1-one;2-ethyl-5-propan-2-ylisoquinolin-1-one;2-(2-fluoropropyl)-5-propan-2-ylisoquinolin-1-one;1-methyl-2-methylidene-5-propan-2-ylquinoline;1-methyl-4-propan-2-ylbenzimidazole;1-methyl-7-propan-2-ylbenzimidazole;1-methyl-7-propan-2-ylbenzotriazole;1-methyl-7-propan-2-ylindazole;3-methyl-4-propan-2-yl-2H-indazole;1-methyl-4-propan-2-ylindole;2-methyl-5-propan-2-ylisoquinolin-1-one;1-methyl-4-propan-2-ylpyrrolo[2,3-b]pyridine;3-methyl-8-propan-2-ylquinazolin-4-one;5-propan-2-yl-3,4-dihydro-2H-naphthalen-1-one;4-propan-2-yl-1H-indazole;5-propan-2-yl-2H-naphthalen-1-one;3-propan-2-ylpyrazolo[1,5-b]pyridazine;5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 3936.28 g/mol, XLogP of 59.33, 27 rotatable bonds, 2 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dideuterioethyl)-5-propan-2-ylisoquinolin-1-one;2-(difluoromethyl)-5-propan-2-ylisoquinolin-1-one;2,5-di(propan-2-yl)isoquinolin-1-one;2-ethyl-5-propan-2-ylisoquinolin-1-one;2-(2-fluoropropyl)-5-propan-2-ylisoquinolin-1-one;1-methyl-2-methylidene-5-propan-2-ylquinoline;1-methyl-4-propan-2-ylbenzimidazole;1-methyl-7-propan-2-ylbenzimidazole;1-methyl-7-propan-2-ylbenzotriazole;1-methyl-7-propan-2-ylindazole;3-methyl-4-propan-2-yl-2H-indazole;1-methyl-4-propan-2-ylindole;2-methyl-5-propan-2-ylisoquinolin-1-one;1-methyl-4-propan-2-ylpyrrolo[2,3-b]pyridine;3-methyl-8-propan-2-ylquinazolin-4-one;5-propan-2-yl-3,4-dihydro-2H-naphthalen-1-one;4-propan-2-yl-1H-indazole;5-propan-2-yl-2H-naphthalen-1-one;3-propan-2-ylpyrazolo[1,5-b]pyridazine;5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 159877003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).