2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;3,3-dimethyl-5-propan-2-yl-2H-isoindol-1-one;3,3-dimethyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)isoindol-1-one;2-methyl-6-propan-2-yl-3,4-dihydroisoquinolin-1-one;3-methyl-6-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;molecular hydrogen;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone;1-(4-propan-2-ylpiperidin-1-yl)ethanone;2,3,3-trimethyl-5-propan-2-ylisoindol-1-one

C131H180F5N11O11 — CID 157430738

IUPAC2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;3,3-dimethyl-5-propan-2-yl-2H-isoindol-1-one;3,3-dimethyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)isoindol-1-one;2-methyl-6-propan-2-yl-3,4-dihydroisoquinolin-1-one;3-methyl-6-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;molecular hydrogen;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone;1-(4-propan-2-ylpiperidin-1-yl)ethanone;2,3,3-trimethyl-5-propan-2-ylisoindol-1-one
SMILESCC(=O)N1CC=C(C(C)C)CC1.CC(=O)N1CCC(C(C)C)CC1.CC(C)c1ccc2c(c1)C(C)(C)N(C)C2=O.CC(C)c1ccc2c(c1)C(C)(C)N(CC(F)(F)F)C2=O.CC(C)c1ccc2c(c1)C(C)(C)NC2=O.CC(C)c1ccc2c(c1)CCN(C)C2=O.CC(C)c1ccc2c(c1)CCNC2=O.CC(C)c1ccc2c(c1)CNC2=O.CC(C)c1ccc2c(c1)OC(F)(F)O2.CC(C)c1ccc2nc[nH]c2c1.CC1Cc2cc(C(C)C)ccc2C(=O)N1.[H][H].[H][H].[H][H]
InChIInChI=1S/C15H18F3NO.C14H19NO.3C13H17NO.C12H15NO.C11H13NO.C10H10F2O2.C10H12N2.C10H19NO.C10H17NO.3H2/c1-9(2)10-5-6-11-12(7-10)14(3,4)19(13(11)20)8-15(16,17)18;1-9(2)10-6-7-11-12(8-10)14(3,4)15(5)13(11)16;1-8(2)9-5-6-10-11(7-9)13(3,4)14-12(10)15;1-8(2)10-4-5-12-11(7-10)6-9(3)14-13(12)15;1-9(2)10-4-5-12-11(8-10)6-7-14(3)13(12)15;1-8(2)9-3-4-11-10(7-9)5-6-13-12(11)14;1-7(2)8-3-4-10-9(5-8)6-12-11(10)13;1-6(2)7-3-4-8-9(5-7)14-10(11,12)13-8;1-7(2)8-3-4-9-10(5-8)12-6-11-9;2*1-8(2)10-4-6-11(7-5-10)9(3)12;;;/h5-7,9H,8H2,1-4H3;6-9H,1-5H3;5-8H,1-4H3,(H,14,15);4-5,7-9H,6H2,1-3H3,(H,14,15);4-5,8-9H,6-7H2,1-3H3;3-4,7-8H,5-6H2,1-2H3,(H,13,14);3-5,7H,6H2,1-2H3,(H,12,13);3-6H,1-2H3;3-7H,1-2H3,(H,11,12);8,10H,4-7H2,1-3H3;4,8H,5-7H2,1-3H3;3*1H
InChIKeyBQMRVRRGDZRNSH-UHFFFAOYSA-N
MW2179.94 g/mol
LogP29.33
Rot. Bonds12

About 2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;3,3-dimethyl-5-propan-2-yl-2H-isoindol-1-one;3,3-dimethyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)isoindol-1-one;2-methyl-6-propan-2-yl-3,4-dihydroisoquinolin-1-one;3-methyl-6-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;molecular hydrogen;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone;1-(4-propan-2-ylpiperidin-1-yl)ethanone;2,3,3-trimethyl-5-propan-2-ylisoindol-1-one

2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;3,3-dimethyl-5-propan-2-yl-2H-isoindol-1-one;3,3-dimethyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)isoindol-1-one;2-methyl-6-propan-2-yl-3,4-dihydroisoquinolin-1-one;3-methyl-6-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;molecular hydrogen;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone;1-(4-propan-2-ylpiperidin-1-yl)ethanone;2,3,3-trimethyl-5-propan-2-ylisoindol-1-one (PubChem CID 157430738) has the molecular formula C131H180F5N11O11 and a molecular weight of 2179.94 g/mol. Its IUPAC name is 2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;3,3-dimethyl-5-propan-2-yl-2H-isoindol-1-one;3,3-dimethyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)isoindol-1-one;2-methyl-6-propan-2-yl-3,4-dihydroisoquinolin-1-one;3-methyl-6-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;molecular hydrogen;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone;1-(4-propan-2-ylpiperidin-1-yl)ethanone;2,3,3-trimethyl-5-propan-2-ylisoindol-1-one.

Molecular Properties

Compound Name2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;3,3-dimethyl-5-propan-2-yl-2H-isoindol-1-one;3,3-dimethyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)isoindol-1-one;2-methyl-6-propan-2-yl-3,4-dihydroisoquinolin-1-one;3-methyl-6-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;molecular hydrogen;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone;1-(4-propan-2-ylpiperidin-1-yl)ethanone;2,3,3-trimethyl-5-propan-2-ylisoindol-1-one
PubChem CID157430738
Molecular FormulaC131H180F5N11O11
Molecular Weight2179.94 g/mol
Exact Mass2178.38
IUPAC Name2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;3,3-dimethyl-5-propan-2-yl-2H-isoindol-1-one;3,3-dimethyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)isoindol-1-one;2-methyl-6-propan-2-yl-3,4-dihydroisoquinolin-1-one;3-methyl-6-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;molecular hydrogen;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone;1-(4-propan-2-ylpiperidin-1-yl)ethanone;2,3,3-trimethyl-5-propan-2-ylisoindol-1-one
SMILESCC(=O)N1CC=C(C(C)C)CC1.CC(=O)N1CCC(C(C)C)CC1.CC(C)c1ccc2c(c1)C(C)(C)N(C)C2=O.CC(C)c1ccc2c(c1)C(C)(C)N(CC(F)(F)F)C2=O.CC(C)c1ccc2c(c1)C(C)(C)NC2=O.CC(C)c1ccc2c(c1)CCN(C)C2=O.CC(C)c1ccc2c(c1)CCNC2=O.CC(C)c1ccc2c(c1)CNC2=O.CC(C)c1ccc2c(c1)OC(F)(F)O2.CC(C)c1ccc2nc[nH]c2c1.CC1Cc2cc(C(C)C)ccc2C(=O)N1.[H][H].[H][H].[H][H]
InChIInChI=1S/C15H18F3NO.C14H19NO.3C13H17NO.C12H15NO.C11H13NO.C10H10F2O2.C10H12N2.C10H19NO.C10H17NO.3H2/c1-9(2)10-5-6-11-12(7-10)14(3,4)19(13(11)20)8-15(16,17)18;1-9(2)10-6-7-11-12(8-10)14(3,4)15(5)13(11)16;1-8(2)9-5-6-10-11(7-9)13(3,4)14-12(10)15;1-8(2)10-4-5-12-11(7-10)6-9(3)14-13(12)15;1-9(2)10-4-5-12-11(8-10)6-7-14(3)13(12)15;1-8(2)9-3-4-11-10(7-9)5-6-13-12(11)14;1-7(2)8-3-4-10-9(5-8)6-12-11(10)13;1-6(2)7-3-4-8-9(5-7)14-10(11,12)13-8;1-7(2)8-3-4-9-10(5-8)12-6-11-9;2*1-8(2)10-4-6-11(7-5-10)9(3)12;;;/h5-7,9H,8H2,1-4H3;6-9H,1-5H3;5-8H,1-4H3,(H,14,15);4-5,7-9H,6H2,1-3H3,(H,14,15);4-5,8-9H,6-7H2,1-3H3;3-4,7-8H,5-6H2,1-2H3,(H,13,14);3-5,7H,6H2,1-2H3,(H,12,13);3-6H,1-2H3;3-7H,1-2H3,(H,11,12);8,10H,4-7H2,1-3H3;4,8H,5-7H2,1-3H3;3*1H
InChIKeyBQMRVRRGDZRNSH-UHFFFAOYSA-N
XLogP29.33
TPSA265.09 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002179.94
LogP ≤ 529.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;3,3-dimethyl-5-propan-2-yl-2H-isoindol-1-one;3,3-dimethyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)isoindol-1-one;2-methyl-6-propan-2-yl-3,4-dihydroisoquinolin-1-one;3-methyl-6-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;molecular hydrogen;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone;1-(4-propan-2-ylpiperidin-1-yl)ethanone;2,3,3-trimethyl-5-propan-2-ylisoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-3-fluorobenzamide;4-amino-N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-3-(trifluoromethyl)benzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(dimethylamino)pyridine-4-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-methoxypyridine-4-carboxamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-3-piperidin-1-ylbenzamide
CID 158804014
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(1H-indol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-oxo-1,2-dihydroisoindol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[1-(3-oxo-4-phenylpiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen
CID 162248133
ethyl N-[6-[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea
CID 157221389
2-(1,3-benzodioxol-5-yl)-3-(6-methyl-2-pyridinyl)pyridine;2-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,6-naphthyridine;6-[3-(6-methyl-2-pyridinyl)-2-pyridinyl]-1H-benzimidazole;6-[3-(6-methyl-2-pyridinyl)-2-pyridinyl]-1,3-dihydroindol-2-one;5-[3-(6-methyl-2-pyridinyl)-2-pyridinyl]-1H-isoindole;6-[3-(6-methyl-2-pyridinyl)-2-pyridinyl]isoquinoline;6-[3-(6-methyl-2-pyridinyl)-2-pyridinyl]quinoxaline
CID 157946482
5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1,3-dihydrobenzimidazol-2-one;6-propan-2-yl-1,3-dihydroindol-2-one;7-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;5-propan-2-yl-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;6-propan-2-yl-3,4-dihydro-1H-quinolin-2-one;5-propan-2-yl-1H-indazole;5-propan-2-yl-1H-indole;5-propan-2-ylisoindole-1,3-dione;7-propan-2-ylisoquinoline;7-propan-2-yl-2H-isoquinolin-1-one;3-propan-2-yl-1,8-naphthyridine;6-propan-2-ylpyrido[2,3-b]pyrazine;6-propan-2-ylpyrido[3,4-d]pyrimidine;6-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;7-propan-2-ylquinazoline;6-propan-2-yl-1H-quinazolin-2-one;7-propan-2-ylquinoline;6-propan-2-ylquinoxaline;6-propan-2-yl-1H-quinoxalin-2-one
CID 158497030
2-(1,3-benzodioxol-5-yl)-3-(6-methyl-2-pyridinyl)pyridine;6-[3-(6-methyl-2-pyridinyl)-2-pyridinyl]-1H-benzimidazole;6-[3-(6-methyl-2-pyridinyl)-2-pyridinyl]-1,3-dihydroindol-2-one;6-[3-(6-methyl-2-pyridinyl)-2-pyridinyl]-3H-indole;6-[3-(6-methyl-2-pyridinyl)-2-pyridinyl]isoquinoline;6-[3-(6-methyl-2-pyridinyl)-2-pyridinyl]quinoxaline
CID 158863937
2-(1,3-benzodioxol-5-yl)-3-(6-methyl-2-pyridinyl)pyridine;6-[3-(6-methyl-2-pyridinyl)-2-pyridinyl]-1H-benzimidazole;6-[3-(6-methyl-2-pyridinyl)-2-pyridinyl]-1,3-dihydroindol-2-one;5-[3-(6-methyl-2-pyridinyl)-2-pyridinyl]-1H-isoindole;6-[3-(6-methyl-2-pyridinyl)-2-pyridinyl]isoquinoline;6-[3-(6-methyl-2-pyridinyl)-2-pyridinyl]quinoxaline
CID 159180584
5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1,3-dihydrobenzimidazol-2-one;5-propan-2-yl-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;5-propan-2-ylisoindole-1,3-dione;6-propan-2-yl-1H-pyrrolo[2,3-b]pyridine
CID 159453192
(4-aminophenyl)-[6-(4-benzylpiperidine-1-carbonyl)-2,3-dihydroindol-1-yl]methanone;[3-amino-4-(propan-2-ylamino)phenyl]-(4-benzylpiperidin-1-yl)methanone;1-[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone;1-[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-2-phenylbutan-1-one;1-[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-2-phenylethanone;methane
CID 159541723
2-(1,3-benzodioxol-5-yl)-N-[6-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-2-pyridinyl]acetamide;N-[6-(1H-indol-5-yl)-2-pyridinyl]-2-phenylacetamide;N-[6-[1-(2-methylbenzoyl)benzimidazol-5-yl]-2-pyridinyl]-2-phenylacetamide;N-[6-(4-methylphenyl)-2-pyridinyl]-2-phenylacetamide;2-phenyl-N-[6-(2-phenyl-3H-benzimidazol-5-yl)-2-pyridinyl]acetamide
CID 159957544
ethyl N-[6-[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea
CID 159992395
3H-benzimidazol-5-yl(3,6-dihydro-2H-pyridin-1-yl)methanone;1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-one;3,6-dihydro-2H-pyridin-1-yl-[4-(dimethylamino)phenyl]methanone;3,6-dihydro-2H-pyridin-1-yl(quinoxalin-6-yl)methanone;piperidin-1-yl(quinoxalin-6-yl)methanone
CID 160398723

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;3,3-dimethyl-5-propan-2-yl-2H-isoindol-1-one;3,3-dimethyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)isoindol-1-one;2-methyl-6-propan-2-yl-3,4-dihydroisoquinolin-1-one;3-methyl-6-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;molecular hydrogen;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone;1-(4-propan-2-ylpiperidin-1-yl)ethanone;2,3,3-trimethyl-5-propan-2-ylisoindol-1-one?
The IUPAC name of 2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;3,3-dimethyl-5-propan-2-yl-2H-isoindol-1-one;3,3-dimethyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)isoindol-1-one;2-methyl-6-propan-2-yl-3,4-dihydroisoquinolin-1-one;3-methyl-6-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;molecular hydrogen;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone;1-(4-propan-2-ylpiperidin-1-yl)ethanone;2,3,3-trimethyl-5-propan-2-ylisoindol-1-one (CID 157430738) is 2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;3,3-dimethyl-5-propan-2-yl-2H-isoindol-1-one;3,3-dimethyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)isoindol-1-one;2-methyl-6-propan-2-yl-3,4-dihydroisoquinolin-1-one;3-methyl-6-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;molecular hydrogen;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone;1-(4-propan-2-ylpiperidin-1-yl)ethanone;2,3,3-trimethyl-5-propan-2-ylisoindol-1-one.
What is the SMILES notation for 2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;3,3-dimethyl-5-propan-2-yl-2H-isoindol-1-one;3,3-dimethyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)isoindol-1-one;2-methyl-6-propan-2-yl-3,4-dihydroisoquinolin-1-one;3-methyl-6-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;molecular hydrogen;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone;1-(4-propan-2-ylpiperidin-1-yl)ethanone;2,3,3-trimethyl-5-propan-2-ylisoindol-1-one?
The canonical SMILES for 2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;3,3-dimethyl-5-propan-2-yl-2H-isoindol-1-one;3,3-dimethyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)isoindol-1-one;2-methyl-6-propan-2-yl-3,4-dihydroisoquinolin-1-one;3-methyl-6-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;molecular hydrogen;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone;1-(4-propan-2-ylpiperidin-1-yl)ethanone;2,3,3-trimethyl-5-propan-2-ylisoindol-1-one is CC(=O)N1CC=C(C(C)C)CC1.CC(=O)N1CCC(C(C)C)CC1.CC(C)c1ccc2c(c1)C(C)(C)N(C)C2=O.CC(C)c1ccc2c(c1)C(C)(C)N(CC(F)(F)F)C2=O.CC(C)c1ccc2c(c1)C(C)(C)NC2=O.CC(C)c1ccc2c(c1)CCN(C)C2=O.CC(C)c1ccc2c(c1)CCNC2=O.CC(C)c1ccc2c(c1)CNC2=O.CC(C)c1ccc2c(c1)OC(F)(F)O2.CC(C)c1ccc2nc[nH]c2c1.CC1Cc2cc(C(C)C)ccc2C(=O)N1.[H][H].[H][H].[H][H].
What is the InChIKey of 2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;3,3-dimethyl-5-propan-2-yl-2H-isoindol-1-one;3,3-dimethyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)isoindol-1-one;2-methyl-6-propan-2-yl-3,4-dihydroisoquinolin-1-one;3-methyl-6-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;molecular hydrogen;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone;1-(4-propan-2-ylpiperidin-1-yl)ethanone;2,3,3-trimethyl-5-propan-2-ylisoindol-1-one?
The InChIKey is BQMRVRRGDZRNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO.C14H19NO.3C13H17NO.C12H15NO.C11H13NO.C10H10F2O2.C10H12N2.C10H19NO.C10H17NO.3H2/c1-9(2)10-5-6-11-12(7-10)14(3,4)19(13(11)20)8-15(16,17)18;1-9(2)10-6-7-11-12(8-10)14(3,4)15(5)13(11)16;1-8(2)9-5-6-10-11(7-9)13(3,4)14-12(10)15;1-8(2)10-4-5-12-11(7-10)6-9(3)14-13(12)15;1-9(2)10-4-5-12-11(8-10)6-7-14(3)13(12)15;1-8(2)9-3-4-11-10(7-9)5-6-13-12(11)14;1-7(2)8-3-4-10-9(5-8)6-12-11(10)13;1-6(2)7-3-4-8-9(5-7)14-10(11,12)13-8;1-7(2)8-3-4-9-10(5-8)12-6-11-9;2*1-8(2)10-4-6-11(7-5-10)9(3)12;;;/h5-7,9H,8H2,1-4H3;6-9H,1-5H3;5-8H,1-4H3,(H,14,15);4-5,7-9H,6H2,1-3H3,(H,14,15);4-5,8-9H,6-7H2,1-3H3;3-4,7-8H,5-6H2,1-2H3,(H,13,14);3-5,7H,6H2,1-2H3,(H,12,13);3-6H,1-2H3;3-7H,1-2H3,(H,11,12);8,10H,4-7H2,1-3H3;4,8H,5-7H2,1-3H3;3*1H.
What are the key properties of 2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;3,3-dimethyl-5-propan-2-yl-2H-isoindol-1-one;3,3-dimethyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)isoindol-1-one;2-methyl-6-propan-2-yl-3,4-dihydroisoquinolin-1-one;3-methyl-6-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;molecular hydrogen;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone;1-(4-propan-2-ylpiperidin-1-yl)ethanone;2,3,3-trimethyl-5-propan-2-ylisoindol-1-one?
2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;3,3-dimethyl-5-propan-2-yl-2H-isoindol-1-one;3,3-dimethyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)isoindol-1-one;2-methyl-6-propan-2-yl-3,4-dihydroisoquinolin-1-one;3-methyl-6-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;molecular hydrogen;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone;1-(4-propan-2-ylpiperidin-1-yl)ethanone;2,3,3-trimethyl-5-propan-2-ylisoindol-1-one has a molecular weight of 2179.94 g/mol, XLogP of 29.33, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;3,3-dimethyl-5-propan-2-yl-2H-isoindol-1-one;3,3-dimethyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)isoindol-1-one;2-methyl-6-propan-2-yl-3,4-dihydroisoquinolin-1-one;3-methyl-6-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;molecular hydrogen;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone;1-(4-propan-2-ylpiperidin-1-yl)ethanone;2,3,3-trimethyl-5-propan-2-ylisoindol-1-one is sourced from PubChem (CID 157430738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).