5-fluoro-1-(6-fluoro-2-methylindazol-3-yl)-3,3,4,4-tetramethylisoquinoline

C21H21F2N3 — CID 138617281

IUPAC5-fluoro-1-(6-fluoro-2-methylindazol-3-yl)-3,3,4,4-tetramethylisoquinoline
SMILESCn1nc2cc(F)ccc2c1C1=NC(C)(C)C(C)(C)c2c(F)cccc21
InChIInChI=1S/C21H21F2N3/c1-20(2)17-14(7-6-8-15(17)23)18(24-21(20,3)4)19-13-10-9-12(22)11-16(13)25-26(19)5/h6-11H,1-5H3
InChIKeyCZYJIKCEXYQAHF-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.76
Rot. Bonds1

About 5-fluoro-1-(6-fluoro-2-methylindazol-3-yl)-3,3,4,4-tetramethylisoquinoline

5-fluoro-1-(6-fluoro-2-methylindazol-3-yl)-3,3,4,4-tetramethylisoquinoline (PubChem CID 138617281) has the molecular formula C21H21F2N3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 5-fluoro-1-(6-fluoro-2-methylindazol-3-yl)-3,3,4,4-tetramethylisoquinoline.

Molecular Properties

Compound Name5-fluoro-1-(6-fluoro-2-methylindazol-3-yl)-3,3,4,4-tetramethylisoquinoline
PubChem CID138617281
Molecular FormulaC21H21F2N3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name5-fluoro-1-(6-fluoro-2-methylindazol-3-yl)-3,3,4,4-tetramethylisoquinoline
SMILESCn1nc2cc(F)ccc2c1C1=NC(C)(C)C(C)(C)c2c(F)cccc21
InChIInChI=1S/C21H21F2N3/c1-20(2)17-14(7-6-8-15(17)23)18(24-21(20,3)4)19-13-10-9-12(22)11-16(13)25-26(19)5/h6-11H,1-5H3
InChIKeyCZYJIKCEXYQAHF-UHFFFAOYSA-N
XLogP4.76
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(7-chloro-2-methylindazol-3-yl)-5-fluoro-3,3,4,4-tetramethylisoquinoline
CID 138617268
5-fluoro-1-(6-fluoroquinolin-3-yl)-3,3,4,4-tetramethylisoquinoline
CID 23160881
3,3-dimethyl-1-(2-methylindazol-3-yl)isoquinolin-4-one
CID 138617273
8-fluoro-3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)cinnoline
CID 135152450
5-fluoro-3,3,4,4-tetramethyl-1-(8-methylquinolin-3-yl)isoquinoline
CID 23160741
5-fluoro-1-imidazo[1,2-a]pyridin-3-yl-3,3,4,4-tetramethylisoquinoline
CID 135306253
5-fluoro-3,3,4,4-tetramethyl-1-(6-methylpyrrolo[1,2-b]pyridazin-3-yl)isoquinoline
CID 118302964
3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)-7-methyl-2,1-benzothiazole
CID 138617290
5-fluoro-1-(7-methoxypyrrolo[1,2-b]pyridazin-3-yl)-3,3,4,4-tetramethylisoquinoline
CID 118302977
5-fluoro-3,3,4,4-tetramethyl-1-pyrrolo[1,2-b]pyridazin-3-ylisoquinoline;trifluoromethanesulfonic acid
CID 159589570
1-(7-bromo-2-methylindazol-3-yl)-5-fluoro-3,3-dimethyl-4H-isoquinolin-4-ol
CID 126572636
3-(4,4,5-trifluoro-3,3-dimethylisoquinolin-1-yl)cinnoline
CID 135153104

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-(6-fluoro-2-methylindazol-3-yl)-3,3,4,4-tetramethylisoquinoline?
The IUPAC name of 5-fluoro-1-(6-fluoro-2-methylindazol-3-yl)-3,3,4,4-tetramethylisoquinoline (CID 138617281) is 5-fluoro-1-(6-fluoro-2-methylindazol-3-yl)-3,3,4,4-tetramethylisoquinoline.
What is the SMILES notation for 5-fluoro-1-(6-fluoro-2-methylindazol-3-yl)-3,3,4,4-tetramethylisoquinoline?
The canonical SMILES for 5-fluoro-1-(6-fluoro-2-methylindazol-3-yl)-3,3,4,4-tetramethylisoquinoline is Cn1nc2cc(F)ccc2c1C1=NC(C)(C)C(C)(C)c2c(F)cccc21.
What is the InChIKey of 5-fluoro-1-(6-fluoro-2-methylindazol-3-yl)-3,3,4,4-tetramethylisoquinoline?
The InChIKey is CZYJIKCEXYQAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3/c1-20(2)17-14(7-6-8-15(17)23)18(24-21(20,3)4)19-13-10-9-12(22)11-16(13)25-26(19)5/h6-11H,1-5H3.
What are the key properties of 5-fluoro-1-(6-fluoro-2-methylindazol-3-yl)-3,3,4,4-tetramethylisoquinoline?
5-fluoro-1-(6-fluoro-2-methylindazol-3-yl)-3,3,4,4-tetramethylisoquinoline has a molecular weight of 353.42 g/mol, XLogP of 4.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-(6-fluoro-2-methylindazol-3-yl)-3,3,4,4-tetramethylisoquinoline is sourced from PubChem (CID 138617281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).