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;1-methyl-7-propan-2-ylbenzimidazole;1-methyl-7-propan-2-ylbenzotriazole;1-methyl-4-propan-2-ylindazole;1-methyl-7-propan-2-ylindazole;2-methyl-7-propan-2-ylindazole;3-methyl-4-propan-2-yl-2H-indazole;bis(1-methyl-4-propan-2-ylindole);4-methyl-5-propan-2-ylisoquinoline;4-propan-2-yl-1H-indazole;4-propan-2-ylisoquinoline;5-propan-2-ylisoquinoline;8-propan-2-ylisoquinoline;4-propan-2-yl-2,7-naphthyridine;3-propan-2-ylpyrazolo[1,5-b]pyridazine;5-propan-2-ylquinoline;8-propan-2-ylquinoline;5-propan-2-ylquinoxaline

C261H310F2N34O4 — CID 160592633

IUPAC2,5-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;1-methyl-7-propan-2-ylbenzimidazole;1-methyl-7-propan-2-ylbenzotriazole;1-methyl-4-propan-2-ylindazole;1-methyl-7-propan-2-ylindazole;2-methyl-7-propan-2-ylindazole;3-methyl-4-propan-2-yl-2H-indazole;bis(1-methyl-4-propan-2-ylindole);4-methyl-5-propan-2-ylisoquinoline;4-propan-2-yl-1H-indazole;4-propan-2-ylisoquinoline;5-propan-2-ylisoquinoline;8-propan-2-ylisoquinoline;4-propan-2-yl-2,7-naphthyridine;3-propan-2-ylpyrazolo[1,5-b]pyridazine;5-propan-2-ylquinoline;8-propan-2-ylquinoline;5-propan-2-ylquinoxaline
SMILESCC(C)c1cccc2[nH]ncc12.CC(C)c1cccc2c(=O)n(C(C)C)ccc12.CC(C)c1cccc2c(=O)n(C(C)F)ccc12.CC(C)c1cccc2c1ccn2C.CC(C)c1cccc2c1ccn2C.CC(C)c1cccc2c1cnn2C.CC(C)c1cccc2cccnc12.CC(C)c1cccc2ccncc12.CC(C)c1cccc2cn(C)nc12.CC(C)c1cccc2cnccc12.CC(C)c1cccc2cnn(C)c12.CC(C)c1cccc2ncccc12.CC(C)c1cccc2nccnc12.CC(C)c1cccc2ncn(C)c12.CC(C)c1cccc2nnn(C)c12.CC(C)c1cncc2ccccc12.CC(C)c1cncc2cnccc12.CC(C)c1cnn2ncccc12.CC(F)Cn1ccc2c(C(C)C)cccc2c1=O.CCn1ccc2c(C(C)C)cccc2c1=O.Cc1[nH]nc2cccc(C(C)C)c12.Cc1cncc2cccc(C(C)C)c12
InChIInChI=1S/C15H18FNO.C15H19NO.C14H16FNO.C14H17NO.C13H15N.2C12H15N.5C12H13N.5C11H14N2.2C11H12N2.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)11-5-4-6-13-12(11)7-8-16(10(3)15)14(13)17;1-4-15-9-8-12-11(10(2)3)6-5-7-13(12)14(15)16;1-9(2)12-6-4-5-11-8-14-7-10(3)13(11)12;2*1-9(2)10-5-4-6-12-11(10)7-8-13(12)3;1-9(2)10-5-3-7-12-11(10)6-4-8-13-12;1-9(2)11-7-3-5-10-6-4-8-13-12(10)11;1-9(2)11-5-3-4-10-8-13-7-6-12(10)11;1-9(2)11-5-3-4-10-6-7-13-8-12(10)11;1-9(2)12-8-13-7-10-5-3-4-6-11(10)12;1-8(2)9-5-4-6-11-10(9)7-12-13(11)3;1-8(2)9-5-4-6-10-11(9)13(3)7-12-10;1-8(2)10-6-4-5-9-7-13(3)12-11(9)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;1-8(2)11-7-13-6-9-5-12-4-3-10(9)11;1-8(2)9-4-3-5-10-11(9)13-7-6-12-10;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;4-10H,1-3H3;5-10H,4H2,1-3H3;4-9H,1-3H3;2*4-9H,1-3H3;5*3-9H,1-2H3;4*4-8H,1-3H3;4-7H,1-3H3,(H,12,13);2*3-8H,1-2H3;4-7H,1-3H3;3-7H,1-2H3,(H,11,12);3-7H,1-2H3
InChIKeyRDFOLSXDVJUPJD-UHFFFAOYSA-N
MW4025.58 g/mol
LogP66.93
Rot. Bonds27

About 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;1-methyl-7-propan-2-ylbenzimidazole;1-methyl-7-propan-2-ylbenzotriazole;1-methyl-4-propan-2-ylindazole;1-methyl-7-propan-2-ylindazole;2-methyl-7-propan-2-ylindazole;3-methyl-4-propan-2-yl-2H-indazole;bis(1-methyl-4-propan-2-ylindole);4-methyl-5-propan-2-ylisoquinoline;4-propan-2-yl-1H-indazole;4-propan-2-ylisoquinoline;5-propan-2-ylisoquinoline;8-propan-2-ylisoquinoline;4-propan-2-yl-2,7-naphthyridine;3-propan-2-ylpyrazolo[1,5-b]pyridazine;5-propan-2-ylquinoline;8-propan-2-ylquinoline;5-propan-2-ylquinoxaline

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;1-methyl-7-propan-2-ylbenzimidazole;1-methyl-7-propan-2-ylbenzotriazole;1-methyl-4-propan-2-ylindazole;1-methyl-7-propan-2-ylindazole;2-methyl-7-propan-2-ylindazole;3-methyl-4-propan-2-yl-2H-indazole;bis(1-methyl-4-propan-2-ylindole);4-methyl-5-propan-2-ylisoquinoline;4-propan-2-yl-1H-indazole;4-propan-2-ylisoquinoline;5-propan-2-ylisoquinoline;8-propan-2-ylisoquinoline;4-propan-2-yl-2,7-naphthyridine;3-propan-2-ylpyrazolo[1,5-b]pyridazine;5-propan-2-ylquinoline;8-propan-2-ylquinoline;5-propan-2-ylquinoxaline (PubChem CID 160592633) has the molecular formula C261H310F2N34O4 and a molecular weight of 4025.58 g/mol. Its IUPAC name is 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;1-methyl-7-propan-2-ylbenzimidazole;1-methyl-7-propan-2-ylbenzotriazole;1-methyl-4-propan-2-ylindazole;1-methyl-7-propan-2-ylindazole;2-methyl-7-propan-2-ylindazole;3-methyl-4-propan-2-yl-2H-indazole;bis(1-methyl-4-propan-2-ylindole);4-methyl-5-propan-2-ylisoquinoline;4-propan-2-yl-1H-indazole;4-propan-2-ylisoquinoline;5-propan-2-ylisoquinoline;8-propan-2-ylisoquinoline;4-propan-2-yl-2,7-naphthyridine;3-propan-2-ylpyrazolo[1,5-b]pyridazine;5-propan-2-ylquinoline;8-propan-2-ylquinoline;5-propan-2-ylquinoxaline.

Molecular Properties

Compound Name2,5-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;1-methyl-7-propan-2-ylbenzimidazole;1-methyl-7-propan-2-ylbenzotriazole;1-methyl-4-propan-2-ylindazole;1-methyl-7-propan-2-ylindazole;2-methyl-7-propan-2-ylindazole;3-methyl-4-propan-2-yl-2H-indazole;bis(1-methyl-4-propan-2-ylindole);4-methyl-5-propan-2-ylisoquinoline;4-propan-2-yl-1H-indazole;4-propan-2-ylisoquinoline;5-propan-2-ylisoquinoline;8-propan-2-ylisoquinoline;4-propan-2-yl-2,7-naphthyridine;3-propan-2-ylpyrazolo[1,5-b]pyridazine;5-propan-2-ylquinoline;8-propan-2-ylquinoline;5-propan-2-ylquinoxaline
PubChem CID160592633
Molecular FormulaC261H310F2N34O4
Molecular Weight4025.58 g/mol
Exact Mass4022.51
IUPAC Name2,5-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;1-methyl-7-propan-2-ylbenzimidazole;1-methyl-7-propan-2-ylbenzotriazole;1-methyl-4-propan-2-ylindazole;1-methyl-7-propan-2-ylindazole;2-methyl-7-propan-2-ylindazole;3-methyl-4-propan-2-yl-2H-indazole;bis(1-methyl-4-propan-2-ylindole);4-methyl-5-propan-2-ylisoquinoline;4-propan-2-yl-1H-indazole;4-propan-2-ylisoquinoline;5-propan-2-ylisoquinoline;8-propan-2-ylisoquinoline;4-propan-2-yl-2,7-naphthyridine;3-propan-2-ylpyrazolo[1,5-b]pyridazine;5-propan-2-ylquinoline;8-propan-2-ylquinoline;5-propan-2-ylquinoxaline
SMILESCC(C)c1cccc2[nH]ncc12.CC(C)c1cccc2c(=O)n(C(C)C)ccc12.CC(C)c1cccc2c(=O)n(C(C)F)ccc12.CC(C)c1cccc2c1ccn2C.CC(C)c1cccc2c1ccn2C.CC(C)c1cccc2c1cnn2C.CC(C)c1cccc2cccnc12.CC(C)c1cccc2ccncc12.CC(C)c1cccc2cn(C)nc12.CC(C)c1cccc2cnccc12.CC(C)c1cccc2cnn(C)c12.CC(C)c1cccc2ncccc12.CC(C)c1cccc2nccnc12.CC(C)c1cccc2ncn(C)c12.CC(C)c1cccc2nnn(C)c12.CC(C)c1cncc2ccccc12.CC(C)c1cncc2cnccc12.CC(C)c1cnn2ncccc12.CC(F)Cn1ccc2c(C(C)C)cccc2c1=O.CCn1ccc2c(C(C)C)cccc2c1=O.Cc1[nH]nc2cccc(C(C)C)c12.Cc1cncc2cccc(C(C)C)c12
InChIInChI=1S/C15H18FNO.C15H19NO.C14H16FNO.C14H17NO.C13H15N.2C12H15N.5C12H13N.5C11H14N2.2C11H12N2.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)11-5-4-6-13-12(11)7-8-16(10(3)15)14(13)17;1-4-15-9-8-12-11(10(2)3)6-5-7-13(12)14(15)16;1-9(2)12-6-4-5-11-8-14-7-10(3)13(11)12;2*1-9(2)10-5-4-6-12-11(10)7-8-13(12)3;1-9(2)10-5-3-7-12-11(10)6-4-8-13-12;1-9(2)11-7-3-5-10-6-4-8-13-12(10)11;1-9(2)11-5-3-4-10-8-13-7-6-12(10)11;1-9(2)11-5-3-4-10-6-7-13-8-12(10)11;1-9(2)12-8-13-7-10-5-3-4-6-11(10)12;1-8(2)9-5-4-6-11-10(9)7-12-13(11)3;1-8(2)9-5-4-6-10-11(9)13(3)7-12-10;1-8(2)10-6-4-5-9-7-13(3)12-11(9)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;1-8(2)11-7-13-6-9-5-12-4-3-10(9)11;1-8(2)9-4-3-5-10-11(9)13-7-6-12-10;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;4-10H,1-3H3;5-10H,4H2,1-3H3;4-9H,1-3H3;2*4-9H,1-3H3;5*3-9H,1-2H3;4*4-8H,1-3H3;4-7H,1-3H3,(H,12,13);2*3-8H,1-2H3;4-7H,1-3H3;3-7H,1-2H3,(H,11,12);3-7H,1-2H3
InChIKeyRDFOLSXDVJUPJD-UHFFFAOYSA-N
XLogP66.93
TPSA416.30 Ų
H-Bond Donors2
H-Bond Acceptors36
Rotatable Bonds27
Heavy Atoms301
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004025.58
LogP ≤ 566.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1036

Analyze 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;1-methyl-7-propan-2-ylbenzimidazole;1-methyl-7-propan-2-ylbenzotriazole;1-methyl-4-propan-2-ylindazole;1-methyl-7-propan-2-ylindazole;2-methyl-7-propan-2-ylindazole;3-methyl-4-propan-2-yl-2H-indazole;bis(1-methyl-4-propan-2-ylindole);4-methyl-5-propan-2-ylisoquinoline;4-propan-2-yl-1H-indazole;4-propan-2-ylisoquinoline;5-propan-2-ylisoquinoline;8-propan-2-ylisoquinoline;4-propan-2-yl-2,7-naphthyridine;3-propan-2-ylpyrazolo[1,5-b]pyridazine;5-propan-2-ylquinoline;8-propan-2-ylquinoline;5-propan-2-ylquinoxaline with MolForge

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Related Compounds

US20240025884, Example 408
CID 170672975
US20240025884, Example 424
CID 170673257
US20240025884, Example 448
CID 170673292
US20240025884, Example 457
CID 171034517
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
N-[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1-[2-[3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]anilino]ethyl-methylamino]indazol-5-yl]-3-pyridinyl]-2-methylpropanamide
CID 136619702
N-[5-[3-[7-[3-[2-[[5-[5-(cyclopropanecarbonylamino)-3-pyridinyl]-3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]indazol-1-yl]-methylamino]ethylamino]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide
CID 136619711
N-[5-[3-[4-(4-fluorophenyl)-1H-indol-2-yl]-7-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]phenyl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide
CID 137087958
N-[5-[3-[4-(4-fluorophenyl)-1H-indol-2-yl]-7-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
CID 137102862

Frequently Asked Questions

What is the IUPAC name of 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;1-methyl-7-propan-2-ylbenzimidazole;1-methyl-7-propan-2-ylbenzotriazole;1-methyl-4-propan-2-ylindazole;1-methyl-7-propan-2-ylindazole;2-methyl-7-propan-2-ylindazole;3-methyl-4-propan-2-yl-2H-indazole;bis(1-methyl-4-propan-2-ylindole);4-methyl-5-propan-2-ylisoquinoline;4-propan-2-yl-1H-indazole;4-propan-2-ylisoquinoline;5-propan-2-ylisoquinoline;8-propan-2-ylisoquinoline;4-propan-2-yl-2,7-naphthyridine;3-propan-2-ylpyrazolo[1,5-b]pyridazine;5-propan-2-ylquinoline;8-propan-2-ylquinoline;5-propan-2-ylquinoxaline?
The IUPAC name of 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;1-methyl-7-propan-2-ylbenzimidazole;1-methyl-7-propan-2-ylbenzotriazole;1-methyl-4-propan-2-ylindazole;1-methyl-7-propan-2-ylindazole;2-methyl-7-propan-2-ylindazole;3-methyl-4-propan-2-yl-2H-indazole;bis(1-methyl-4-propan-2-ylindole);4-methyl-5-propan-2-ylisoquinoline;4-propan-2-yl-1H-indazole;4-propan-2-ylisoquinoline;5-propan-2-ylisoquinoline;8-propan-2-ylisoquinoline;4-propan-2-yl-2,7-naphthyridine;3-propan-2-ylpyrazolo[1,5-b]pyridazine;5-propan-2-ylquinoline;8-propan-2-ylquinoline;5-propan-2-ylquinoxaline (CID 160592633) is 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;1-methyl-7-propan-2-ylbenzimidazole;1-methyl-7-propan-2-ylbenzotriazole;1-methyl-4-propan-2-ylindazole;1-methyl-7-propan-2-ylindazole;2-methyl-7-propan-2-ylindazole;3-methyl-4-propan-2-yl-2H-indazole;bis(1-methyl-4-propan-2-ylindole);4-methyl-5-propan-2-ylisoquinoline;4-propan-2-yl-1H-indazole;4-propan-2-ylisoquinoline;5-propan-2-ylisoquinoline;8-propan-2-ylisoquinoline;4-propan-2-yl-2,7-naphthyridine;3-propan-2-ylpyrazolo[1,5-b]pyridazine;5-propan-2-ylquinoline;8-propan-2-ylquinoline;5-propan-2-ylquinoxaline.
What is the SMILES notation for 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;1-methyl-7-propan-2-ylbenzimidazole;1-methyl-7-propan-2-ylbenzotriazole;1-methyl-4-propan-2-ylindazole;1-methyl-7-propan-2-ylindazole;2-methyl-7-propan-2-ylindazole;3-methyl-4-propan-2-yl-2H-indazole;bis(1-methyl-4-propan-2-ylindole);4-methyl-5-propan-2-ylisoquinoline;4-propan-2-yl-1H-indazole;4-propan-2-ylisoquinoline;5-propan-2-ylisoquinoline;8-propan-2-ylisoquinoline;4-propan-2-yl-2,7-naphthyridine;3-propan-2-ylpyrazolo[1,5-b]pyridazine;5-propan-2-ylquinoline;8-propan-2-ylquinoline;5-propan-2-ylquinoxaline?
The canonical SMILES for 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;1-methyl-7-propan-2-ylbenzimidazole;1-methyl-7-propan-2-ylbenzotriazole;1-methyl-4-propan-2-ylindazole;1-methyl-7-propan-2-ylindazole;2-methyl-7-propan-2-ylindazole;3-methyl-4-propan-2-yl-2H-indazole;bis(1-methyl-4-propan-2-ylindole);4-methyl-5-propan-2-ylisoquinoline;4-propan-2-yl-1H-indazole;4-propan-2-ylisoquinoline;5-propan-2-ylisoquinoline;8-propan-2-ylisoquinoline;4-propan-2-yl-2,7-naphthyridine;3-propan-2-ylpyrazolo[1,5-b]pyridazine;5-propan-2-ylquinoline;8-propan-2-ylquinoline;5-propan-2-ylquinoxaline is CC(C)c1cccc2[nH]ncc12.CC(C)c1cccc2c(=O)n(C(C)C)ccc12.CC(C)c1cccc2c(=O)n(C(C)F)ccc12.CC(C)c1cccc2c1ccn2C.CC(C)c1cccc2c1ccn2C.CC(C)c1cccc2c1cnn2C.CC(C)c1cccc2cccnc12.CC(C)c1cccc2ccncc12.CC(C)c1cccc2cn(C)nc12.CC(C)c1cccc2cnccc12.CC(C)c1cccc2cnn(C)c12.CC(C)c1cccc2ncccc12.CC(C)c1cccc2nccnc12.CC(C)c1cccc2ncn(C)c12.CC(C)c1cccc2nnn(C)c12.CC(C)c1cncc2ccccc12.CC(C)c1cncc2cnccc12.CC(C)c1cnn2ncccc12.CC(F)Cn1ccc2c(C(C)C)cccc2c1=O.CCn1ccc2c(C(C)C)cccc2c1=O.Cc1[nH]nc2cccc(C(C)C)c12.Cc1cncc2cccc(C(C)C)c12.
What is the InChIKey of 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;1-methyl-7-propan-2-ylbenzimidazole;1-methyl-7-propan-2-ylbenzotriazole;1-methyl-4-propan-2-ylindazole;1-methyl-7-propan-2-ylindazole;2-methyl-7-propan-2-ylindazole;3-methyl-4-propan-2-yl-2H-indazole;bis(1-methyl-4-propan-2-ylindole);4-methyl-5-propan-2-ylisoquinoline;4-propan-2-yl-1H-indazole;4-propan-2-ylisoquinoline;5-propan-2-ylisoquinoline;8-propan-2-ylisoquinoline;4-propan-2-yl-2,7-naphthyridine;3-propan-2-ylpyrazolo[1,5-b]pyridazine;5-propan-2-ylquinoline;8-propan-2-ylquinoline;5-propan-2-ylquinoxaline?
The InChIKey is RDFOLSXDVJUPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO.C15H19NO.C14H16FNO.C14H17NO.C13H15N.2C12H15N.5C12H13N.5C11H14N2.2C11H12N2.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)11-5-4-6-13-12(11)7-8-16(10(3)15)14(13)17;1-4-15-9-8-12-11(10(2)3)6-5-7-13(12)14(15)16;1-9(2)12-6-4-5-11-8-14-7-10(3)13(11)12;2*1-9(2)10-5-4-6-12-11(10)7-8-13(12)3;1-9(2)10-5-3-7-12-11(10)6-4-8-13-12;1-9(2)11-7-3-5-10-6-4-8-13-12(10)11;1-9(2)11-5-3-4-10-8-13-7-6-12(10)11;1-9(2)11-5-3-4-10-6-7-13-8-12(10)11;1-9(2)12-8-13-7-10-5-3-4-6-11(10)12;1-8(2)9-5-4-6-11-10(9)7-12-13(11)3;1-8(2)9-5-4-6-10-11(9)13(3)7-12-10;1-8(2)10-6-4-5-9-7-13(3)12-11(9)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;1-8(2)11-7-13-6-9-5-12-4-3-10(9)11;1-8(2)9-4-3-5-10-11(9)13-7-6-12-10;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;4-10H,1-3H3;5-10H,4H2,1-3H3;4-9H,1-3H3;2*4-9H,1-3H3;5*3-9H,1-2H3;4*4-8H,1-3H3;4-7H,1-3H3,(H,12,13);2*3-8H,1-2H3;4-7H,1-3H3;3-7H,1-2H3,(H,11,12);3-7H,1-2H3.
What are the key properties of 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;1-methyl-7-propan-2-ylbenzimidazole;1-methyl-7-propan-2-ylbenzotriazole;1-methyl-4-propan-2-ylindazole;1-methyl-7-propan-2-ylindazole;2-methyl-7-propan-2-ylindazole;3-methyl-4-propan-2-yl-2H-indazole;bis(1-methyl-4-propan-2-ylindole);4-methyl-5-propan-2-ylisoquinoline;4-propan-2-yl-1H-indazole;4-propan-2-ylisoquinoline;5-propan-2-ylisoquinoline;8-propan-2-ylisoquinoline;4-propan-2-yl-2,7-naphthyridine;3-propan-2-ylpyrazolo[1,5-b]pyridazine;5-propan-2-ylquinoline;8-propan-2-ylquinoline;5-propan-2-ylquinoxaline?
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;1-methyl-7-propan-2-ylbenzimidazole;1-methyl-7-propan-2-ylbenzotriazole;1-methyl-4-propan-2-ylindazole;1-methyl-7-propan-2-ylindazole;2-methyl-7-propan-2-ylindazole;3-methyl-4-propan-2-yl-2H-indazole;bis(1-methyl-4-propan-2-ylindole);4-methyl-5-propan-2-ylisoquinoline;4-propan-2-yl-1H-indazole;4-propan-2-ylisoquinoline;5-propan-2-ylisoquinoline;8-propan-2-ylisoquinoline;4-propan-2-yl-2,7-naphthyridine;3-propan-2-ylpyrazolo[1,5-b]pyridazine;5-propan-2-ylquinoline;8-propan-2-ylquinoline;5-propan-2-ylquinoxaline has a molecular weight of 4025.58 g/mol, XLogP of 66.93, 27 rotatable bonds, 2 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 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;1-methyl-7-propan-2-ylbenzimidazole;1-methyl-7-propan-2-ylbenzotriazole;1-methyl-4-propan-2-ylindazole;1-methyl-7-propan-2-ylindazole;2-methyl-7-propan-2-ylindazole;3-methyl-4-propan-2-yl-2H-indazole;bis(1-methyl-4-propan-2-ylindole);4-methyl-5-propan-2-ylisoquinoline;4-propan-2-yl-1H-indazole;4-propan-2-ylisoquinoline;5-propan-2-ylisoquinoline;8-propan-2-ylisoquinoline;4-propan-2-yl-2,7-naphthyridine;3-propan-2-ylpyrazolo[1,5-b]pyridazine;5-propan-2-ylquinoline;8-propan-2-ylquinoline;5-propan-2-ylquinoxaline is sourced from PubChem (CID 160592633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).