6-tert-butyl-2,3-dihydroisoindol-1-one;4-tert-butyl-2-methoxypyridine;5-tert-butyl-3-methylidene-1,2-dihydroisoindole;4-tert-butyl-1H-pyridin-2-one;bis(5-tert-butyl-1H-pyrrolo[2,3-b]pyridine);4-tert-butyl-2H-triazole;ethane;2-fluoro-5-propan-2-ylbenzamide

C84H117FN12O4 — CID 161124676

IUPAC6-tert-butyl-2,3-dihydroisoindol-1-one;4-tert-butyl-2-methoxypyridine;5-tert-butyl-3-methylidene-1,2-dihydroisoindole;4-tert-butyl-1H-pyridin-2-one;bis(5-tert-butyl-1H-pyrrolo[2,3-b]pyridine);4-tert-butyl-2H-triazole;ethane;2-fluoro-5-propan-2-ylbenzamide
SMILESC=C1NCc2ccc(C(C)(C)C)cc21.CC.CC(C)(C)c1cc[nH]c(=O)c1.CC(C)(C)c1ccc2c(c1)C(=O)NC2.CC(C)(C)c1cn[nH]n1.CC(C)(C)c1cnc2[nH]ccc2c1.CC(C)(C)c1cnc2[nH]ccc2c1.CC(C)c1ccc(F)c(C(N)=O)c1.COc1cc(C(C)(C)C)ccn1
InChIInChI=1S/C13H17N.C12H15NO.2C11H14N2.C10H12FNO.C10H15NO.C9H13NO.C6H11N3.C2H6/c1-9-12-7-11(13(2,3)4)6-5-10(12)8-14-9;1-12(2,3)9-5-4-8-7-13-11(14)10(8)6-9;2*1-11(2,3)9-6-8-4-5-12-10(8)13-7-9;1-6(2)7-3-4-9(11)8(5-7)10(12)13;1-10(2,3)8-5-6-11-9(7-8)12-4;1-9(2,3)7-4-5-10-8(11)6-7;1-6(2,3)5-4-7-9-8-5;1-2/h5-7,14H,1,8H2,2-4H3;4-6H,7H2,1-3H3,(H,13,14);2*4-7H,1-3H3,(H,12,13);3-6H,1-2H3,(H2,12,13);5-7H,1-4H3;4-6H,1-3H3,(H,10,11);4H,1-3H3,(H,7,8,9);1-2H3
InChIKeyULKCQDHGJVALJO-UHFFFAOYSA-N
MW1377.94 g/mol
LogP19.24
Rot. Bonds3

About 6-tert-butyl-2,3-dihydroisoindol-1-one;4-tert-butyl-2-methoxypyridine;5-tert-butyl-3-methylidene-1,2-dihydroisoindole;4-tert-butyl-1H-pyridin-2-one;bis(5-tert-butyl-1H-pyrrolo[2,3-b]pyridine);4-tert-butyl-2H-triazole;ethane;2-fluoro-5-propan-2-ylbenzamide

6-tert-butyl-2,3-dihydroisoindol-1-one;4-tert-butyl-2-methoxypyridine;5-tert-butyl-3-methylidene-1,2-dihydroisoindole;4-tert-butyl-1H-pyridin-2-one;bis(5-tert-butyl-1H-pyrrolo[2,3-b]pyridine);4-tert-butyl-2H-triazole;ethane;2-fluoro-5-propan-2-ylbenzamide (PubChem CID 161124676) has the molecular formula C84H117FN12O4 and a molecular weight of 1377.94 g/mol. Its IUPAC name is 6-tert-butyl-2,3-dihydroisoindol-1-one;4-tert-butyl-2-methoxypyridine;5-tert-butyl-3-methylidene-1,2-dihydroisoindole;4-tert-butyl-1H-pyridin-2-one;bis(5-tert-butyl-1H-pyrrolo[2,3-b]pyridine);4-tert-butyl-2H-triazole;ethane;2-fluoro-5-propan-2-ylbenzamide.

Molecular Properties

Compound Name6-tert-butyl-2,3-dihydroisoindol-1-one;4-tert-butyl-2-methoxypyridine;5-tert-butyl-3-methylidene-1,2-dihydroisoindole;4-tert-butyl-1H-pyridin-2-one;bis(5-tert-butyl-1H-pyrrolo[2,3-b]pyridine);4-tert-butyl-2H-triazole;ethane;2-fluoro-5-propan-2-ylbenzamide
PubChem CID161124676
Molecular FormulaC84H117FN12O4
Molecular Weight1377.94 g/mol
Exact Mass1376.93
IUPAC Name6-tert-butyl-2,3-dihydroisoindol-1-one;4-tert-butyl-2-methoxypyridine;5-tert-butyl-3-methylidene-1,2-dihydroisoindole;4-tert-butyl-1H-pyridin-2-one;bis(5-tert-butyl-1H-pyrrolo[2,3-b]pyridine);4-tert-butyl-2H-triazole;ethane;2-fluoro-5-propan-2-ylbenzamide
SMILESC=C1NCc2ccc(C(C)(C)C)cc21.CC.CC(C)(C)c1cc[nH]c(=O)c1.CC(C)(C)c1ccc2c(c1)C(=O)NC2.CC(C)(C)c1cn[nH]n1.CC(C)(C)c1cnc2[nH]ccc2c1.CC(C)(C)c1cnc2[nH]ccc2c1.CC(C)c1ccc(F)c(C(N)=O)c1.COc1cc(C(C)(C)C)ccn1
InChIInChI=1S/C13H17N.C12H15NO.2C11H14N2.C10H12FNO.C10H15NO.C9H13NO.C6H11N3.C2H6/c1-9-12-7-11(13(2,3)4)6-5-10(12)8-14-9;1-12(2,3)9-5-4-8-7-13-11(14)10(8)6-9;2*1-11(2,3)9-6-8-4-5-12-10(8)13-7-9;1-6(2)7-3-4-9(11)8(5-7)10(12)13;1-10(2,3)8-5-6-11-9(7-8)12-4;1-9(2,3)7-4-5-10-8(11)6-7;1-6(2,3)5-4-7-9-8-5;1-2/h5-7,14H,1,8H2,2-4H3;4-6H,7H2,1-3H3,(H,13,14);2*4-7H,1-3H3,(H,12,13);3-6H,1-2H3,(H2,12,13);5-7H,1-4H3;4-6H,1-3H3,(H,10,11);4H,1-3H3,(H,7,8,9);1-2H3
InChIKeyULKCQDHGJVALJO-UHFFFAOYSA-N
XLogP19.24
TPSA238.13 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001377.94
LogP ≤ 519.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze 6-tert-butyl-2,3-dihydroisoindol-1-one;4-tert-butyl-2-methoxypyridine;5-tert-butyl-3-methylidene-1,2-dihydroisoindole;4-tert-butyl-1H-pyridin-2-one;bis(5-tert-butyl-1H-pyrrolo[2,3-b]pyridine);4-tert-butyl-2H-triazole;ethane;2-fluoro-5-propan-2-ylbenzamide with MolForge

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Related Compounds

2-chloropyridine;3,5-dimethyl-1H-pyrazole;2-ethyl-1H-imidazole;2-fluoropyridine;1H-indazole;1H-indole;2-methoxypyridine;2-methoxypyrimidine;N-methylbenzamide;bis(1-methylpyrazole);5-methyl-1H-pyrazole;3-methylpyridine;1H-pyrazole;pyridin-2-amine;pyridine;1H-pyridin-2-one;N-pyridin-2-ylacetamide;1H-pyrrole;5-(trifluoromethyl)-1H-pyrazole
CID 157289352
5-[5-(3-acetyl-4-fluorophenyl)-6-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-pyridinyl]-2-fluorobenzamide;(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(2-methoxy-4-pyridinyl)-3-pyridinyl]-2,3-dihydroinden-1-one;6-[6-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-5-(3-oxo-1,2-dihydroinden-5-yl)-2-pyridinyl]-2,3-dihydroisoindol-1-one
CID 157769858
5-[5-(3-acetyl-4-fluorophenyl)-6-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-pyridinyl]-2-fluorobenzamide;(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(2-methoxy-4-pyridinyl)-3-pyridinyl]-2,3-dihydroinden-1-one;6-[6-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-5-(3-oxo-1,2-dihydroinden-5-yl)-2-pyridinyl]-2,3-dihydroisoindol-1-one;methane
CID 157969504
5-tert-butyl-2-[6-(dimethylamino)-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;4-tert-butyl-5-fluoro-1H-indole;8-tert-butylisoquinoline;5-tert-butyl-2H-isoquinolin-1-one;4-tert-butyl-2-(4-methoxyphenyl)-3H-isoindol-1-one;1-tert-butyl-6-(1-methylpyrazol-4-yl)indole;4-tert-butyl-2-(1-methylpyrazol-4-yl)-3H-isoindol-1-one;8-tert-butyl-2-(4-pyrrolidin-1-ylphenyl)imidazo[1,2-a]pyridine;5-tert-butylquinazolin-2-amine;5-tert-butyl-1,2,3,4-tetrahydronaphthalene;3-tert-butyl-5-(trifluoromethyl)-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine
CID 165101961
5-fluoro-N-[[2-fluoro-4-[2-[1-[[7-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-2-(1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2-methoxybenzamide
CID 171803566
N-[2-(dimethylamino)ethyl]-4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide;5-(2-methoxy-4-pyridinyl)-N-[4-[4-(3-methylbutyl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyridin-8-amine;4-[8-[4-[4-(3-methylbutyl)piperazin-1-yl]anilino]imidazo[1,2-a]pyridin-5-yl]-1H-pyridin-2-one
CID 157321467
2,5-dimethylhex-3-yn-2-ol;2-fluoro-5-propan-2-ylbenzamide;methane;2-methoxy-4-propan-2-ylpyridine;2-methylpropanamide;6-propan-2-yl-2,3-dihydroisoindol-1-one;4-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-2H-triazole
CID 158104974
N-[3-[3-[1-(2,6-difluoro-3-methoxyphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide;N-[3-[3-(2-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide;5-(3-fluorophenyl)-3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridine;5-(3-fluorophenyl)-3-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine;methane;N-methyl-3-[3-(2-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;N-[3-[3-(2-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide;N-[3-[3-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide
CID 158811550
bis(6-tert-butyl-2,3-dihydroisoindol-1-one);5-tert-butyl-2-fluorobenzamide;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1H-pyridin-2-one;bis(5-tert-butyl-1H-pyrrolo[2,3-b]pyridine);4-tert-butyl-2H-triazole;2,5,5-trimethylhex-3-yn-2-ol
CID 158981157
2,5-dimethylhex-3-yn-2-ol;2-fluoro-5-propan-2-ylbenzamide;2-methoxy-4-propan-2-ylpyridine;2-methylpropanamide;6-propan-2-yl-2,3-dihydroisoindol-1-one;4-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-2H-triazole
CID 159385264
5-[5-(7H-cyclopenta[b]pyridin-3-yl)-6-propan-2-yl-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine;6-[6-(3-hydroxy-3-methylbut-1-ynyl)-2-propan-2-yl-3-pyridinyl]-2,3-dihydroisoindol-1-one;6-[6-(2-methoxy-4-pyridinyl)-2-propan-2-yl-3-pyridinyl]-2,3-dihydroisoindol-1-one;6-[5-(3-oxo-1,2-dihydroisoindol-5-yl)-6-propan-2-yl-3-pyridinyl]-2,3-dihydroisoindol-1-one;6-[6-(2-oxo-1H-pyridin-4-yl)-2-propan-2-yl-3-pyridinyl]-2,3-dihydroisoindol-1-one;4-[6-(2-oxo-1H-pyridin-4-yl)-2-propan-2-yl-3-pyridinyl]-1H-pyridin-2-one
CID 160006864
2,5-dimethylhex-3-yn-2-ol;2-fluoro-5-propan-2-ylbenzamide;2-methoxy-4-propan-2-yl-1,2-dihydropyridine;2-methoxy-4-propan-2-ylpyridine;2-methylpropanamide;6-propan-2-yl-2,3-dihydroisoindol-1-one;5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-2H-triazole
CID 160494849

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2,3-dihydroisoindol-1-one;4-tert-butyl-2-methoxypyridine;5-tert-butyl-3-methylidene-1,2-dihydroisoindole;4-tert-butyl-1H-pyridin-2-one;bis(5-tert-butyl-1H-pyrrolo[2,3-b]pyridine);4-tert-butyl-2H-triazole;ethane;2-fluoro-5-propan-2-ylbenzamide?
The IUPAC name of 6-tert-butyl-2,3-dihydroisoindol-1-one;4-tert-butyl-2-methoxypyridine;5-tert-butyl-3-methylidene-1,2-dihydroisoindole;4-tert-butyl-1H-pyridin-2-one;bis(5-tert-butyl-1H-pyrrolo[2,3-b]pyridine);4-tert-butyl-2H-triazole;ethane;2-fluoro-5-propan-2-ylbenzamide (CID 161124676) is 6-tert-butyl-2,3-dihydroisoindol-1-one;4-tert-butyl-2-methoxypyridine;5-tert-butyl-3-methylidene-1,2-dihydroisoindole;4-tert-butyl-1H-pyridin-2-one;bis(5-tert-butyl-1H-pyrrolo[2,3-b]pyridine);4-tert-butyl-2H-triazole;ethane;2-fluoro-5-propan-2-ylbenzamide.
What is the SMILES notation for 6-tert-butyl-2,3-dihydroisoindol-1-one;4-tert-butyl-2-methoxypyridine;5-tert-butyl-3-methylidene-1,2-dihydroisoindole;4-tert-butyl-1H-pyridin-2-one;bis(5-tert-butyl-1H-pyrrolo[2,3-b]pyridine);4-tert-butyl-2H-triazole;ethane;2-fluoro-5-propan-2-ylbenzamide?
The canonical SMILES for 6-tert-butyl-2,3-dihydroisoindol-1-one;4-tert-butyl-2-methoxypyridine;5-tert-butyl-3-methylidene-1,2-dihydroisoindole;4-tert-butyl-1H-pyridin-2-one;bis(5-tert-butyl-1H-pyrrolo[2,3-b]pyridine);4-tert-butyl-2H-triazole;ethane;2-fluoro-5-propan-2-ylbenzamide is C=C1NCc2ccc(C(C)(C)C)cc21.CC.CC(C)(C)c1cc[nH]c(=O)c1.CC(C)(C)c1ccc2c(c1)C(=O)NC2.CC(C)(C)c1cn[nH]n1.CC(C)(C)c1cnc2[nH]ccc2c1.CC(C)(C)c1cnc2[nH]ccc2c1.CC(C)c1ccc(F)c(C(N)=O)c1.COc1cc(C(C)(C)C)ccn1.
What is the InChIKey of 6-tert-butyl-2,3-dihydroisoindol-1-one;4-tert-butyl-2-methoxypyridine;5-tert-butyl-3-methylidene-1,2-dihydroisoindole;4-tert-butyl-1H-pyridin-2-one;bis(5-tert-butyl-1H-pyrrolo[2,3-b]pyridine);4-tert-butyl-2H-triazole;ethane;2-fluoro-5-propan-2-ylbenzamide?
The InChIKey is ULKCQDHGJVALJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N.C12H15NO.2C11H14N2.C10H12FNO.C10H15NO.C9H13NO.C6H11N3.C2H6/c1-9-12-7-11(13(2,3)4)6-5-10(12)8-14-9;1-12(2,3)9-5-4-8-7-13-11(14)10(8)6-9;2*1-11(2,3)9-6-8-4-5-12-10(8)13-7-9;1-6(2)7-3-4-9(11)8(5-7)10(12)13;1-10(2,3)8-5-6-11-9(7-8)12-4;1-9(2,3)7-4-5-10-8(11)6-7;1-6(2,3)5-4-7-9-8-5;1-2/h5-7,14H,1,8H2,2-4H3;4-6H,7H2,1-3H3,(H,13,14);2*4-7H,1-3H3,(H,12,13);3-6H,1-2H3,(H2,12,13);5-7H,1-4H3;4-6H,1-3H3,(H,10,11);4H,1-3H3,(H,7,8,9);1-2H3.
What are the key properties of 6-tert-butyl-2,3-dihydroisoindol-1-one;4-tert-butyl-2-methoxypyridine;5-tert-butyl-3-methylidene-1,2-dihydroisoindole;4-tert-butyl-1H-pyridin-2-one;bis(5-tert-butyl-1H-pyrrolo[2,3-b]pyridine);4-tert-butyl-2H-triazole;ethane;2-fluoro-5-propan-2-ylbenzamide?
6-tert-butyl-2,3-dihydroisoindol-1-one;4-tert-butyl-2-methoxypyridine;5-tert-butyl-3-methylidene-1,2-dihydroisoindole;4-tert-butyl-1H-pyridin-2-one;bis(5-tert-butyl-1H-pyrrolo[2,3-b]pyridine);4-tert-butyl-2H-triazole;ethane;2-fluoro-5-propan-2-ylbenzamide has a molecular weight of 1377.94 g/mol, XLogP of 19.24, 3 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2,3-dihydroisoindol-1-one;4-tert-butyl-2-methoxypyridine;5-tert-butyl-3-methylidene-1,2-dihydroisoindole;4-tert-butyl-1H-pyridin-2-one;bis(5-tert-butyl-1H-pyrrolo[2,3-b]pyridine);4-tert-butyl-2H-triazole;ethane;2-fluoro-5-propan-2-ylbenzamide is sourced from PubChem (CID 161124676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).