2-(1,1-dideuterioethyl)-5-propan-2-ylisoquinolin-1-one;2-(2,2-difluoropropyl)-5-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-ethyl-5-propan-2-ylisoquinolin-1-one;2-(1-fluoroethyl)-5-propan-2-ylisoquinolin-1-one;2-(2-fluoropropyl)-5-propan-2-ylisoquinolin-1-one;6-methoxy-2-methyl-3-propan-2-ylpyridine;1-methyl-2-methylidene-5-propan-2-ylquinoline;2-methyl-5-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-methyl-5-propan-2-ylisoquinolin-1-one;4-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-8-propan-2-ylquinazolin-4-one;5-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;5-propan-2-yl-2H-naphthalen-1-one

C173H217F4N15O12 — CID 160648355

IUPAC2-(1,1-dideuterioethyl)-5-propan-2-ylisoquinolin-1-one;2-(2,2-difluoropropyl)-5-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-ethyl-5-propan-2-ylisoquinolin-1-one;2-(1-fluoroethyl)-5-propan-2-ylisoquinolin-1-one;2-(2-fluoropropyl)-5-propan-2-ylisoquinolin-1-one;6-methoxy-2-methyl-3-propan-2-ylpyridine;1-methyl-2-methylidene-5-propan-2-ylquinoline;2-methyl-5-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-methyl-5-propan-2-ylisoquinolin-1-one;4-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-8-propan-2-ylquinazolin-4-one;5-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;5-propan-2-yl-2H-naphthalen-1-one
SMILESC=C1C=Cc2c(C(C)C)cccc2N1C.CC(C)c1cccc2c(=O)n(C(C)F)ccc12.CC(C)c1cccc2c(=O)n(C)ccc12.CC(C)c1cccc2c(=O)n(C)cnc12.CC(C)c1cccc2c1C=CCC2=O.CC(C)c1cccc2c1CCN(C)C2=O.CC(C)c1cccc2c1CCN(CC(C)(F)F)C2=O.CC(C)c1cccc2c1CCNC2=O.CC(C)c1ccnn1C.CC(F)Cn1ccc2c(C(C)C)cccc2c1=O.CCn1ccc2c(C(C)C)cccc2c1=O.COc1ccc(C(C)C)c(C)n1.Cc1ncoc1C(C)C.[2H]C([2H])(C)n1ccc2c(C(C)C)cccc2c1=O
InChIInChI=1S/C15H19F2NO.C15H18FNO.C14H16FNO.2C14H17NO.C14H17N.C13H17NO.C13H15NO.C13H14O.C12H14N2O.C12H15NO.C10H15NO.C7H12N2.C7H11NO/c1-10(2)11-5-4-6-13-12(11)7-8-18(14(13)19)9-15(3,16)17;1-10(2)12-5-4-6-14-13(12)7-8-17(15(14)18)9-11(3)16;1-9(2)11-5-4-6-13-12(11)7-8-16(10(3)15)14(13)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;2*1-9(2)10-5-4-6-12-11(10)7-8-14(3)13(12)15;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;1-8(2)9-4-3-5-11-10(9)6-7-13-12(11)14;1-7(2)9-5-6-10(12-4)11-8(9)3;1-6(2)7-4-5-8-9(7)3;1-5(2)7-6(3)8-4-9-7/h4-6,10H,7-9H2,1-3H3;4-8,10-11H,9H2,1-3H3;4-10H,1-3H3;2*5-10H,4H2,1-3H3;5-10H,3H2,1-2,4H3;4-6,9H,7-8H2,1-3H3;4-9H,1-3H3;3-7,9H,8H2,1-2H3;4-8H,1-3H3;3-5,8H,6-7H2,1-2H3,(H,13,14);5-7H,1-4H3;4-6H,1-3H3;4-5H,1-3H3/i;;;4D2;;;;;;;;;;
InChIKeyRKBYOSHOIIOMQR-FUENRSMUSA-N
MW2776.74 g/mol
LogP39.47
Rot. Bonds22

About 2-(1,1-dideuterioethyl)-5-propan-2-ylisoquinolin-1-one;2-(2,2-difluoropropyl)-5-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-ethyl-5-propan-2-ylisoquinolin-1-one;2-(1-fluoroethyl)-5-propan-2-ylisoquinolin-1-one;2-(2-fluoropropyl)-5-propan-2-ylisoquinolin-1-one;6-methoxy-2-methyl-3-propan-2-ylpyridine;1-methyl-2-methylidene-5-propan-2-ylquinoline;2-methyl-5-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-methyl-5-propan-2-ylisoquinolin-1-one;4-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-8-propan-2-ylquinazolin-4-one;5-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;5-propan-2-yl-2H-naphthalen-1-one

2-(1,1-dideuterioethyl)-5-propan-2-ylisoquinolin-1-one;2-(2,2-difluoropropyl)-5-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-ethyl-5-propan-2-ylisoquinolin-1-one;2-(1-fluoroethyl)-5-propan-2-ylisoquinolin-1-one;2-(2-fluoropropyl)-5-propan-2-ylisoquinolin-1-one;6-methoxy-2-methyl-3-propan-2-ylpyridine;1-methyl-2-methylidene-5-propan-2-ylquinoline;2-methyl-5-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-methyl-5-propan-2-ylisoquinolin-1-one;4-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-8-propan-2-ylquinazolin-4-one;5-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;5-propan-2-yl-2H-naphthalen-1-one (PubChem CID 160648355) has the molecular formula C173H217F4N15O12 and a molecular weight of 2776.74 g/mol. Its IUPAC name is 2-(1,1-dideuterioethyl)-5-propan-2-ylisoquinolin-1-one;2-(2,2-difluoropropyl)-5-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-ethyl-5-propan-2-ylisoquinolin-1-one;2-(1-fluoroethyl)-5-propan-2-ylisoquinolin-1-one;2-(2-fluoropropyl)-5-propan-2-ylisoquinolin-1-one;6-methoxy-2-methyl-3-propan-2-ylpyridine;1-methyl-2-methylidene-5-propan-2-ylquinoline;2-methyl-5-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-methyl-5-propan-2-ylisoquinolin-1-one;4-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-8-propan-2-ylquinazolin-4-one;5-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;5-propan-2-yl-2H-naphthalen-1-one.

Molecular Properties

Compound Name2-(1,1-dideuterioethyl)-5-propan-2-ylisoquinolin-1-one;2-(2,2-difluoropropyl)-5-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-ethyl-5-propan-2-ylisoquinolin-1-one;2-(1-fluoroethyl)-5-propan-2-ylisoquinolin-1-one;2-(2-fluoropropyl)-5-propan-2-ylisoquinolin-1-one;6-methoxy-2-methyl-3-propan-2-ylpyridine;1-methyl-2-methylidene-5-propan-2-ylquinoline;2-methyl-5-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-methyl-5-propan-2-ylisoquinolin-1-one;4-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-8-propan-2-ylquinazolin-4-one;5-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;5-propan-2-yl-2H-naphthalen-1-one
PubChem CID160648355
Molecular FormulaC173H217F4N15O12
Molecular Weight2776.74 g/mol
Exact Mass2774.69
IUPAC Name2-(1,1-dideuterioethyl)-5-propan-2-ylisoquinolin-1-one;2-(2,2-difluoropropyl)-5-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-ethyl-5-propan-2-ylisoquinolin-1-one;2-(1-fluoroethyl)-5-propan-2-ylisoquinolin-1-one;2-(2-fluoropropyl)-5-propan-2-ylisoquinolin-1-one;6-methoxy-2-methyl-3-propan-2-ylpyridine;1-methyl-2-methylidene-5-propan-2-ylquinoline;2-methyl-5-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-methyl-5-propan-2-ylisoquinolin-1-one;4-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-8-propan-2-ylquinazolin-4-one;5-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;5-propan-2-yl-2H-naphthalen-1-one
SMILESC=C1C=Cc2c(C(C)C)cccc2N1C.CC(C)c1cccc2c(=O)n(C(C)F)ccc12.CC(C)c1cccc2c(=O)n(C)ccc12.CC(C)c1cccc2c(=O)n(C)cnc12.CC(C)c1cccc2c1C=CCC2=O.CC(C)c1cccc2c1CCN(C)C2=O.CC(C)c1cccc2c1CCN(CC(C)(F)F)C2=O.CC(C)c1cccc2c1CCNC2=O.CC(C)c1ccnn1C.CC(F)Cn1ccc2c(C(C)C)cccc2c1=O.CCn1ccc2c(C(C)C)cccc2c1=O.COc1ccc(C(C)C)c(C)n1.Cc1ncoc1C(C)C.[2H]C([2H])(C)n1ccc2c(C(C)C)cccc2c1=O
InChIInChI=1S/C15H19F2NO.C15H18FNO.C14H16FNO.2C14H17NO.C14H17N.C13H17NO.C13H15NO.C13H14O.C12H14N2O.C12H15NO.C10H15NO.C7H12N2.C7H11NO/c1-10(2)11-5-4-6-13-12(11)7-8-18(14(13)19)9-15(3,16)17;1-10(2)12-5-4-6-14-13(12)7-8-17(15(14)18)9-11(3)16;1-9(2)11-5-4-6-13-12(11)7-8-16(10(3)15)14(13)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;2*1-9(2)10-5-4-6-12-11(10)7-8-14(3)13(12)15;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;1-8(2)9-4-3-5-11-10(9)6-7-13-12(11)14;1-7(2)9-5-6-10(12-4)11-8(9)3;1-6(2)7-4-5-8-9(7)3;1-5(2)7-6(3)8-4-9-7/h4-6,10H,7-9H2,1-3H3;4-8,10-11H,9H2,1-3H3;4-10H,1-3H3;2*5-10H,4H2,1-3H3;5-10H,3H2,1-2,4H3;4-6,9H,7-8H2,1-3H3;4-9H,1-3H3;3-7,9H,8H2,1-2H3;4-8H,1-3H3;3-5,8H,6-7H2,1-2H3,(H,13,14);5-7H,1-4H3;4-6H,1-3H3;4-5H,1-3H3/i;;;4D2;;;;;;;;;;
InChIKeyRKBYOSHOIIOMQR-FUENRSMUSA-N
XLogP39.47
TPSA300.89 Ų
H-Bond Donors1
H-Bond Acceptors24
Rotatable Bonds22
Heavy Atoms204
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002776.74
LogP ≤ 539.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1024

Analyze 2-(1,1-dideuterioethyl)-5-propan-2-ylisoquinolin-1-one;2-(2,2-difluoropropyl)-5-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-ethyl-5-propan-2-ylisoquinolin-1-one;2-(1-fluoroethyl)-5-propan-2-ylisoquinolin-1-one;2-(2-fluoropropyl)-5-propan-2-ylisoquinolin-1-one;6-methoxy-2-methyl-3-propan-2-ylpyridine;1-methyl-2-methylidene-5-propan-2-ylquinoline;2-methyl-5-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-methyl-5-propan-2-ylisoquinolin-1-one;4-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-8-propan-2-ylquinazolin-4-one;5-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;5-propan-2-yl-2H-naphthalen-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-chloro-6-fluoro-3-propan-2-ylpyridine;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;6-methoxy-2-methyl-3-propan-2-ylpyridine;1-methyl-2-methylidene-5-propan-2-ylquinoline;1-methyl-7-propan-2-ylbenzimidazole;2-methyl-5-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-methyl-5-propan-2-ylisoquinolin-1-one;4-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-8-propan-2-ylquinazolin-4-one;5-propan-2-yl-3,4-dihydro-2H-naphthalen-1-one;5-propan-2-yl-2H-naphthalen-1-one;5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
CID 160252553
2-chloro-6-fluoro-3-propan-2-ylpyridine;2-(1,1-dideuterioethyl)-5-propan-2-ylisoquinolin-1-one;2-(2,2-difluoropropyl)-5-propan-2-yl-3,4-dihydroisoquinolin-1-one;N,N-dimethyl-3-propan-2-ylpyridin-2-amine;2,6-dimethyl-3-propan-2-ylpyridine;2-ethyl-5-propan-2-ylisoquinolin-1-one;2-(1-fluoroethyl)-5-propan-2-ylisoquinolin-1-one;2-fluoro-6-methyl-3-propan-2-ylpyridine;6-methoxy-2-methyl-3-propan-2-ylpyridine;1-methyl-2-methylidene-5-propan-2-ylquinoline;2-methyl-5-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-methyl-5-propan-2-ylisoquinolin-1-one;4-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-8-propan-2-ylquinazolin-4-one;5-propan-2-yl-3,4-dihydro-2H-naphthalen-1-one;5-propan-2-yl-2H-isoquinolin-1-one
CID 160497269
2-chloro-6-fluoro-3-propan-2-ylpyridine;2-(1,1-dideuterioethyl)-5-propan-2-ylisoquinolin-1-one;2-(2,2-difluoroethyl)-5-propan-2-ylisoquinolin-1-one;2-(difluoromethyl)-5-propan-2-ylisoquinolin-1-one;N,N-dimethyl-3-propan-2-ylpyridin-2-amine;N,N-dimethyl-5-propan-2-ylpyridin-2-amine;2,6-dimethyl-3-propan-2-ylpyridine;2-ethyl-5-propan-2-ylisoquinolin-1-one;2-fluoro-6-methyl-3-propan-2-ylpyridine;6-methoxy-2-methyl-3-propan-2-ylpyridine;1-methyl-2-methylidene-5-propan-2-ylquinoline;2-methyl-5-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-methyl-5-propan-2-ylisoquinolin-1-one;4-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-8-propan-2-ylquinazolin-4-one;5-propan-2-yl-3,4-dihydro-2H-naphthalen-1-one;5-propan-2-yl-2H-naphthalen-1-one;5-propan-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
CID 161014455
2-chloro-6-fluoro-3-propan-2-ylpyridine;2-(2,2-difluoropropyl)-5-propan-2-yl-3,4-dihydroisoquinolin-1-one;N,N-dimethyl-3-propan-2-ylpyridin-2-amine;N,N-dimethyl-5-propan-2-ylpyridin-2-amine;2,6-dimethyl-3-propan-2-ylpyridine;1,6-dimethyl-5-propan-2-ylpyridin-2-one;2-ethyl-6-fluoro-3-propan-2-ylpyridine;2-ethyl-3-propan-2-ylpyridine;2-fluoro-6-methyl-3-propan-2-ylpyridine;6-methoxy-2-methyl-3-propan-2-ylpyridine;2-methyl-5-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-methyl-5-propan-2-ylisoquinolin-1-one;4-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-8-propan-2-ylquinazolin-4-one;1-methyl-5-propan-2-ylquinolin-2-one;4-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;5-propan-2-yl-2H-isoquinolin-1-one;5-propan-2-yl-2-(trideuteriomethyl)isoquinolin-1-one
CID 161051734
2-(1,1-dideuterioethyl)-5-propan-2-ylisoquinolin-1-one;2-(2,2-difluoropropyl)-5-propan-2-yl-3,4-dihydroisoquinolin-1-one;2,5-di(propan-2-yl)isoquinolin-1-one;2-ethyl-5-propan-2-ylisoquinolin-1-one;2-(1-fluoroethyl)-5-propan-2-ylisoquinolin-1-one;2-(2-fluoropropyl)-5-propan-2-ylisoquinolin-1-one;6-methoxy-2-methyl-3-propan-2-ylpyridine;1-methyl-2-methylidene-5-propan-2-ylquinoline;1-methyl-7-propan-2-ylbenzimidazole;2-methyl-5-propan-2-yl-3,4-dihydroisoquinolin-1-one;1-methyl-7-propan-2-ylindazole;3-methyl-4-propan-2-yl-2H-indazole;2-methyl-5-propan-2-ylisoquinolin-1-one;4-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-8-propan-2-ylquinazolin-4-one;5-propan-2-yl-3,4-dihydro-2H-naphthalen-1-one;5-propan-2-yl-2H-naphthalen-1-one
CID 167635159

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dideuterioethyl)-5-propan-2-ylisoquinolin-1-one;2-(2,2-difluoropropyl)-5-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-ethyl-5-propan-2-ylisoquinolin-1-one;2-(1-fluoroethyl)-5-propan-2-ylisoquinolin-1-one;2-(2-fluoropropyl)-5-propan-2-ylisoquinolin-1-one;6-methoxy-2-methyl-3-propan-2-ylpyridine;1-methyl-2-methylidene-5-propan-2-ylquinoline;2-methyl-5-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-methyl-5-propan-2-ylisoquinolin-1-one;4-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-8-propan-2-ylquinazolin-4-one;5-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;5-propan-2-yl-2H-naphthalen-1-one?
The IUPAC name of 2-(1,1-dideuterioethyl)-5-propan-2-ylisoquinolin-1-one;2-(2,2-difluoropropyl)-5-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-ethyl-5-propan-2-ylisoquinolin-1-one;2-(1-fluoroethyl)-5-propan-2-ylisoquinolin-1-one;2-(2-fluoropropyl)-5-propan-2-ylisoquinolin-1-one;6-methoxy-2-methyl-3-propan-2-ylpyridine;1-methyl-2-methylidene-5-propan-2-ylquinoline;2-methyl-5-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-methyl-5-propan-2-ylisoquinolin-1-one;4-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-8-propan-2-ylquinazolin-4-one;5-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;5-propan-2-yl-2H-naphthalen-1-one (CID 160648355) is 2-(1,1-dideuterioethyl)-5-propan-2-ylisoquinolin-1-one;2-(2,2-difluoropropyl)-5-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-ethyl-5-propan-2-ylisoquinolin-1-one;2-(1-fluoroethyl)-5-propan-2-ylisoquinolin-1-one;2-(2-fluoropropyl)-5-propan-2-ylisoquinolin-1-one;6-methoxy-2-methyl-3-propan-2-ylpyridine;1-methyl-2-methylidene-5-propan-2-ylquinoline;2-methyl-5-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-methyl-5-propan-2-ylisoquinolin-1-one;4-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-8-propan-2-ylquinazolin-4-one;5-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;5-propan-2-yl-2H-naphthalen-1-one.
What is the SMILES notation for 2-(1,1-dideuterioethyl)-5-propan-2-ylisoquinolin-1-one;2-(2,2-difluoropropyl)-5-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-ethyl-5-propan-2-ylisoquinolin-1-one;2-(1-fluoroethyl)-5-propan-2-ylisoquinolin-1-one;2-(2-fluoropropyl)-5-propan-2-ylisoquinolin-1-one;6-methoxy-2-methyl-3-propan-2-ylpyridine;1-methyl-2-methylidene-5-propan-2-ylquinoline;2-methyl-5-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-methyl-5-propan-2-ylisoquinolin-1-one;4-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-8-propan-2-ylquinazolin-4-one;5-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;5-propan-2-yl-2H-naphthalen-1-one?
The canonical SMILES for 2-(1,1-dideuterioethyl)-5-propan-2-ylisoquinolin-1-one;2-(2,2-difluoropropyl)-5-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-ethyl-5-propan-2-ylisoquinolin-1-one;2-(1-fluoroethyl)-5-propan-2-ylisoquinolin-1-one;2-(2-fluoropropyl)-5-propan-2-ylisoquinolin-1-one;6-methoxy-2-methyl-3-propan-2-ylpyridine;1-methyl-2-methylidene-5-propan-2-ylquinoline;2-methyl-5-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-methyl-5-propan-2-ylisoquinolin-1-one;4-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-8-propan-2-ylquinazolin-4-one;5-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;5-propan-2-yl-2H-naphthalen-1-one is C=C1C=Cc2c(C(C)C)cccc2N1C.CC(C)c1cccc2c(=O)n(C(C)F)ccc12.CC(C)c1cccc2c(=O)n(C)ccc12.CC(C)c1cccc2c(=O)n(C)cnc12.CC(C)c1cccc2c1C=CCC2=O.CC(C)c1cccc2c1CCN(C)C2=O.CC(C)c1cccc2c1CCN(CC(C)(F)F)C2=O.CC(C)c1cccc2c1CCNC2=O.CC(C)c1ccnn1C.CC(F)Cn1ccc2c(C(C)C)cccc2c1=O.CCn1ccc2c(C(C)C)cccc2c1=O.COc1ccc(C(C)C)c(C)n1.Cc1ncoc1C(C)C.[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-(2,2-difluoropropyl)-5-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-ethyl-5-propan-2-ylisoquinolin-1-one;2-(1-fluoroethyl)-5-propan-2-ylisoquinolin-1-one;2-(2-fluoropropyl)-5-propan-2-ylisoquinolin-1-one;6-methoxy-2-methyl-3-propan-2-ylpyridine;1-methyl-2-methylidene-5-propan-2-ylquinoline;2-methyl-5-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-methyl-5-propan-2-ylisoquinolin-1-one;4-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-8-propan-2-ylquinazolin-4-one;5-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;5-propan-2-yl-2H-naphthalen-1-one?
The InChIKey is RKBYOSHOIIOMQR-FUENRSMUSA-N. The full InChI is InChI=1S/C15H19F2NO.C15H18FNO.C14H16FNO.2C14H17NO.C14H17N.C13H17NO.C13H15NO.C13H14O.C12H14N2O.C12H15NO.C10H15NO.C7H12N2.C7H11NO/c1-10(2)11-5-4-6-13-12(11)7-8-18(14(13)19)9-15(3,16)17;1-10(2)12-5-4-6-14-13(12)7-8-17(15(14)18)9-11(3)16;1-9(2)11-5-4-6-13-12(11)7-8-16(10(3)15)14(13)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;2*1-9(2)10-5-4-6-12-11(10)7-8-14(3)13(12)15;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;1-8(2)9-4-3-5-11-10(9)6-7-13-12(11)14;1-7(2)9-5-6-10(12-4)11-8(9)3;1-6(2)7-4-5-8-9(7)3;1-5(2)7-6(3)8-4-9-7/h4-6,10H,7-9H2,1-3H3;4-8,10-11H,9H2,1-3H3;4-10H,1-3H3;2*5-10H,4H2,1-3H3;5-10H,3H2,1-2,4H3;4-6,9H,7-8H2,1-3H3;4-9H,1-3H3;3-7,9H,8H2,1-2H3;4-8H,1-3H3;3-5,8H,6-7H2,1-2H3,(H,13,14);5-7H,1-4H3;4-6H,1-3H3;4-5H,1-3H3/i;;;4D2;;;;;;;;;;.
What are the key properties of 2-(1,1-dideuterioethyl)-5-propan-2-ylisoquinolin-1-one;2-(2,2-difluoropropyl)-5-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-ethyl-5-propan-2-ylisoquinolin-1-one;2-(1-fluoroethyl)-5-propan-2-ylisoquinolin-1-one;2-(2-fluoropropyl)-5-propan-2-ylisoquinolin-1-one;6-methoxy-2-methyl-3-propan-2-ylpyridine;1-methyl-2-methylidene-5-propan-2-ylquinoline;2-methyl-5-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-methyl-5-propan-2-ylisoquinolin-1-one;4-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-8-propan-2-ylquinazolin-4-one;5-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;5-propan-2-yl-2H-naphthalen-1-one?
2-(1,1-dideuterioethyl)-5-propan-2-ylisoquinolin-1-one;2-(2,2-difluoropropyl)-5-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-ethyl-5-propan-2-ylisoquinolin-1-one;2-(1-fluoroethyl)-5-propan-2-ylisoquinolin-1-one;2-(2-fluoropropyl)-5-propan-2-ylisoquinolin-1-one;6-methoxy-2-methyl-3-propan-2-ylpyridine;1-methyl-2-methylidene-5-propan-2-ylquinoline;2-methyl-5-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-methyl-5-propan-2-ylisoquinolin-1-one;4-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-8-propan-2-ylquinazolin-4-one;5-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;5-propan-2-yl-2H-naphthalen-1-one has a molecular weight of 2776.74 g/mol, XLogP of 39.47, 22 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dideuterioethyl)-5-propan-2-ylisoquinolin-1-one;2-(2,2-difluoropropyl)-5-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-ethyl-5-propan-2-ylisoquinolin-1-one;2-(1-fluoroethyl)-5-propan-2-ylisoquinolin-1-one;2-(2-fluoropropyl)-5-propan-2-ylisoquinolin-1-one;6-methoxy-2-methyl-3-propan-2-ylpyridine;1-methyl-2-methylidene-5-propan-2-ylquinoline;2-methyl-5-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-methyl-5-propan-2-ylisoquinolin-1-one;4-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-8-propan-2-ylquinazolin-4-one;5-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;5-propan-2-yl-2H-naphthalen-1-one is sourced from PubChem (CID 160648355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).