7-tert-butyl-3,6-dimethyl-2H-indazole;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1-methylindazole;8-tert-butyl-1H-quinolin-2-one

C63H79FN8O2 — CID 158718513

IUPAC7-tert-butyl-3,6-dimethyl-2H-indazole;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1-methylindazole;8-tert-butyl-1H-quinolin-2-one
SMILESCC(C)(C)c1[nH]c(=O)cc2ccccc12.CC(C)(C)c1cccc2ccc(=O)[nH]c12.Cc1[nH]nc2c(C(C)(C)C)c(F)ccc12.Cc1ccc2c(C)[nH]nc2c1C(C)(C)C.Cn1nc(C(C)(C)C)c2ccccc21
InChIInChI=1S/C13H18N2.2C13H15NO.C12H15FN2.C12H16N2/c1-8-6-7-10-9(2)14-15-12(10)11(8)13(3,4)5;1-13(2,3)10-6-4-5-9-7-8-11(15)14-12(9)10;1-13(2,3)12-10-7-5-4-6-9(10)8-11(15)14-12;1-7-8-5-6-9(13)10(12(2,3)4)11(8)15-14-7;1-12(2,3)11-9-7-5-6-8-10(9)14(4)13-11/h6-7H,1-5H3,(H,14,15);2*4-8H,1-3H3,(H,14,15);5-6H,1-4H3,(H,14,15);5-8H,1-4H3
InChIKeyIJPUAWRDNGRJKZ-UHFFFAOYSA-N
MW999.38 g/mol
LogP15.31
Rot. Bonds

About 7-tert-butyl-3,6-dimethyl-2H-indazole;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1-methylindazole;8-tert-butyl-1H-quinolin-2-one

7-tert-butyl-3,6-dimethyl-2H-indazole;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1-methylindazole;8-tert-butyl-1H-quinolin-2-one (PubChem CID 158718513) has the molecular formula C63H79FN8O2 and a molecular weight of 999.38 g/mol. Its IUPAC name is 7-tert-butyl-3,6-dimethyl-2H-indazole;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1-methylindazole;8-tert-butyl-1H-quinolin-2-one.

Molecular Properties

Compound Name7-tert-butyl-3,6-dimethyl-2H-indazole;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1-methylindazole;8-tert-butyl-1H-quinolin-2-one
PubChem CID158718513
Molecular FormulaC63H79FN8O2
Molecular Weight999.38 g/mol
Exact Mass998.63
IUPAC Name7-tert-butyl-3,6-dimethyl-2H-indazole;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1-methylindazole;8-tert-butyl-1H-quinolin-2-one
SMILESCC(C)(C)c1[nH]c(=O)cc2ccccc12.CC(C)(C)c1cccc2ccc(=O)[nH]c12.Cc1[nH]nc2c(C(C)(C)C)c(F)ccc12.Cc1ccc2c(C)[nH]nc2c1C(C)(C)C.Cn1nc(C(C)(C)C)c2ccccc21
InChIInChI=1S/C13H18N2.2C13H15NO.C12H15FN2.C12H16N2/c1-8-6-7-10-9(2)14-15-12(10)11(8)13(3,4)5;1-13(2,3)10-6-4-5-9-7-8-11(15)14-12(9)10;1-13(2,3)12-10-7-5-4-6-9(10)8-11(15)14-12;1-7-8-5-6-9(13)10(12(2,3)4)11(8)15-14-7;1-12(2,3)11-9-7-5-6-8-10(9)14(4)13-11/h6-7H,1-5H3,(H,14,15);2*4-8H,1-3H3,(H,14,15);5-6H,1-4H3,(H,14,15);5-8H,1-4H3
InChIKeyIJPUAWRDNGRJKZ-UHFFFAOYSA-N
XLogP15.31
TPSA140.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.38
LogP ≤ 515.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 7-tert-butyl-3,6-dimethyl-2H-indazole;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1-methylindazole;8-tert-butyl-1H-quinolin-2-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-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;7-tert-butyl-5-chloro-1H-indazole;7-tert-butyl-6-chloro-1H-indazole;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-3,6-dimethyl-2H-indazole;7-tert-butyl-5,6-dimethyl-1H-indazole;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;7-tert-butyl-1H-indazole;3-tert-butyl-1H-indole;6-tert-butyl-1H-isoindole;1-tert-butylisoquinolin-3-amine;1-tert-butyl-2H-isoquinolin-3-one;5-tert-butyl-2-methyl-1,3-benzoxazole;8-tert-butyl-2-methylidene-1H-quinoline;3-tert-butyl-1-methylindazole;7-tert-butyl-6-methyl-1H-indazole;6-tert-butyl-3-methyl-1H-isoindole;5-tert-butyl-1,2,3,4-tetrahydroquinoline
CID 158027328
1-tert-butyl-6-fluoro-2H-isoquinolin-3-one
CID 90892190
8-tert-butyl-2-methylidene-1H-quinoline;3-tert-butyl-1-methylindazole
CID 160508334
3-tert-butyl-4-fluoro-1,5-dimethylindazole
CID 126608557
1-methyl-3-(trifluoromethyl)indazole
CID 83446574
2,8-ditert-butyl-3-fluoroquinoline
CID 134411092
7-fluoro-3,6-dimethyl-2H-indazole
CID 167575971
1H-benzo[h]quinolin-2-one
CID 12539195
1-tert-butyl-2-methylnaphthalene
CID 3019593
3-(2-fluorophenyl)-4-methyl-1H-pyridazin-6-one
CID 112679302
3-tert-butyl-7-(trifluoromethyl)-2H-indazole
CID 58087989
4-tert-butyl-5-methyl-1H-indazole;4-tert-butylnaphthalen-2-ol
CID 162239352

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-3,6-dimethyl-2H-indazole;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1-methylindazole;8-tert-butyl-1H-quinolin-2-one?
The IUPAC name of 7-tert-butyl-3,6-dimethyl-2H-indazole;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1-methylindazole;8-tert-butyl-1H-quinolin-2-one (CID 158718513) is 7-tert-butyl-3,6-dimethyl-2H-indazole;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1-methylindazole;8-tert-butyl-1H-quinolin-2-one.
What is the SMILES notation for 7-tert-butyl-3,6-dimethyl-2H-indazole;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1-methylindazole;8-tert-butyl-1H-quinolin-2-one?
The canonical SMILES for 7-tert-butyl-3,6-dimethyl-2H-indazole;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1-methylindazole;8-tert-butyl-1H-quinolin-2-one is CC(C)(C)c1[nH]c(=O)cc2ccccc12.CC(C)(C)c1cccc2ccc(=O)[nH]c12.Cc1[nH]nc2c(C(C)(C)C)c(F)ccc12.Cc1ccc2c(C)[nH]nc2c1C(C)(C)C.Cn1nc(C(C)(C)C)c2ccccc21.
What is the InChIKey of 7-tert-butyl-3,6-dimethyl-2H-indazole;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1-methylindazole;8-tert-butyl-1H-quinolin-2-one?
The InChIKey is IJPUAWRDNGRJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2.2C13H15NO.C12H15FN2.C12H16N2/c1-8-6-7-10-9(2)14-15-12(10)11(8)13(3,4)5;1-13(2,3)10-6-4-5-9-7-8-11(15)14-12(9)10;1-13(2,3)12-10-7-5-4-6-9(10)8-11(15)14-12;1-7-8-5-6-9(13)10(12(2,3)4)11(8)15-14-7;1-12(2,3)11-9-7-5-6-8-10(9)14(4)13-11/h6-7H,1-5H3,(H,14,15);2*4-8H,1-3H3,(H,14,15);5-6H,1-4H3,(H,14,15);5-8H,1-4H3.
What are the key properties of 7-tert-butyl-3,6-dimethyl-2H-indazole;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1-methylindazole;8-tert-butyl-1H-quinolin-2-one?
7-tert-butyl-3,6-dimethyl-2H-indazole;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1-methylindazole;8-tert-butyl-1H-quinolin-2-one has a molecular weight of 999.38 g/mol, XLogP of 15.31, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-3,6-dimethyl-2H-indazole;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1-methylindazole;8-tert-butyl-1H-quinolin-2-one is sourced from PubChem (CID 158718513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).