1-(7-bromo-2-methylindazol-3-yl)-5-fluoro-3,3-dimethyl-4H-isoquinolin-4-ol

C19H17BrFN3O — CID 126572636

IUPAC1-(7-bromo-2-methylindazol-3-yl)-5-fluoro-3,3-dimethyl-4H-isoquinolin-4-ol
SMILESCn1nc2c(Br)cccc2c1C1=NC(C)(C)C(O)c2c(F)cccc21
InChIInChI=1S/C19H17BrFN3O/c1-19(2)18(25)14-10(6-5-9-13(14)21)16(22-19)17-11-7-4-8-12(20)15(11)23-24(17)3/h4-9,18,25H,1-3H3
InChIKeyLXJKEVCSKBQUHO-UHFFFAOYSA-N
MW402.27 g/mol
LogP4.14
Rot. Bonds1

About 1-(7-bromo-2-methylindazol-3-yl)-5-fluoro-3,3-dimethyl-4H-isoquinolin-4-ol

1-(7-bromo-2-methylindazol-3-yl)-5-fluoro-3,3-dimethyl-4H-isoquinolin-4-ol (PubChem CID 126572636) has the molecular formula C19H17BrFN3O and a molecular weight of 402.27 g/mol. Its IUPAC name is 1-(7-bromo-2-methylindazol-3-yl)-5-fluoro-3,3-dimethyl-4H-isoquinolin-4-ol.

Molecular Properties

Compound Name1-(7-bromo-2-methylindazol-3-yl)-5-fluoro-3,3-dimethyl-4H-isoquinolin-4-ol
PubChem CID126572636
Molecular FormulaC19H17BrFN3O
Molecular Weight402.27 g/mol
Exact Mass401.05
IUPAC Name1-(7-bromo-2-methylindazol-3-yl)-5-fluoro-3,3-dimethyl-4H-isoquinolin-4-ol
SMILESCn1nc2c(Br)cccc2c1C1=NC(C)(C)C(O)c2c(F)cccc21
InChIInChI=1S/C19H17BrFN3O/c1-19(2)18(25)14-10(6-5-9-13(14)21)16(22-19)17-11-7-4-8-12(20)15(11)23-24(17)3/h4-9,18,25H,1-3H3
InChIKeyLXJKEVCSKBQUHO-UHFFFAOYSA-N
XLogP4.14
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.27
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(7-chloro-2-methylindazol-3-yl)-5-fluoro-3,3,4,4-tetramethylisoquinoline
CID 138617268
7-bromo-3-chloro-2-methylindazole
CID 68614934
5-fluoro-1-(6-fluoro-2-methylindazol-3-yl)-3,3,4,4-tetramethylisoquinoline
CID 138617281
3,3-dimethyl-1-(2-methylindazol-3-yl)isoquinolin-4-one
CID 138617273
3-(5-fluoro-3,3,4-trimethyl-4H-isoquinolin-1-yl)-8-methylcinnoline
CID 135152557
3-(2-bromo-6-fluorophenyl)-2-methylpyridine
CID 125456196
3-bromo-7-fluoro-1-methylindole
CID 154562151
5-[2-(2,3-difluorophenyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 68570369
7-bromo-2-methyl-N,N-dipropylindazol-3-amine
CID 21094617
2-bromo-5-fluoronaphthalen-1-ol
CID 82275039
3-(5-bromo-3,3-dimethyl-4H-isoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine
CID 135152518
7-bromo-2-methylindazole-3-carbaldehyde;7-(2,4-dichlorophenyl)-2-methylindazole-3-carbaldehyde
CID 157157508

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-2-methylindazol-3-yl)-5-fluoro-3,3-dimethyl-4H-isoquinolin-4-ol?
The IUPAC name of 1-(7-bromo-2-methylindazol-3-yl)-5-fluoro-3,3-dimethyl-4H-isoquinolin-4-ol (CID 126572636) is 1-(7-bromo-2-methylindazol-3-yl)-5-fluoro-3,3-dimethyl-4H-isoquinolin-4-ol.
What is the SMILES notation for 1-(7-bromo-2-methylindazol-3-yl)-5-fluoro-3,3-dimethyl-4H-isoquinolin-4-ol?
The canonical SMILES for 1-(7-bromo-2-methylindazol-3-yl)-5-fluoro-3,3-dimethyl-4H-isoquinolin-4-ol is Cn1nc2c(Br)cccc2c1C1=NC(C)(C)C(O)c2c(F)cccc21.
What is the InChIKey of 1-(7-bromo-2-methylindazol-3-yl)-5-fluoro-3,3-dimethyl-4H-isoquinolin-4-ol?
The InChIKey is LXJKEVCSKBQUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFN3O/c1-19(2)18(25)14-10(6-5-9-13(14)21)16(22-19)17-11-7-4-8-12(20)15(11)23-24(17)3/h4-9,18,25H,1-3H3.
What are the key properties of 1-(7-bromo-2-methylindazol-3-yl)-5-fluoro-3,3-dimethyl-4H-isoquinolin-4-ol?
1-(7-bromo-2-methylindazol-3-yl)-5-fluoro-3,3-dimethyl-4H-isoquinolin-4-ol has a molecular weight of 402.27 g/mol, XLogP of 4.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-2-methylindazol-3-yl)-5-fluoro-3,3-dimethyl-4H-isoquinolin-4-ol is sourced from PubChem (CID 126572636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).