1-[7-methoxy-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cinnolin-6-yl]ethanol

C21H20F3N3O2 — CID 70325819

IUPAC1-[7-methoxy-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cinnolin-6-yl]ethanol
SMILESCOc1cc2nncc(N3CCc4ccc(C(F)(F)F)cc4C3)c2cc1C(C)O
InChIInChI=1S/C21H20F3N3O2/c1-12(28)16-8-17-18(9-20(16)29-2)26-25-10-19(17)27-6-5-13-3-4-15(21(22,23)24)7-14(13)11-27/h3-4,7-10,12,28H,5-6,11H2,1-2H3
InChIKeyJODUZLBWNIQXCH-UHFFFAOYSA-N
MW403.40 g/mol
LogP4.27
Rot. Bonds3

About 1-[7-methoxy-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cinnolin-6-yl]ethanol

1-[7-methoxy-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cinnolin-6-yl]ethanol (PubChem CID 70325819) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is 1-[7-methoxy-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cinnolin-6-yl]ethanol.

Molecular Properties

Compound Name1-[7-methoxy-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cinnolin-6-yl]ethanol
PubChem CID70325819
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name1-[7-methoxy-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cinnolin-6-yl]ethanol
SMILESCOc1cc2nncc(N3CCc4ccc(C(F)(F)F)cc4C3)c2cc1C(C)O
InChIInChI=1S/C21H20F3N3O2/c1-12(28)16-8-17-18(9-20(16)29-2)26-25-10-19(17)27-6-5-13-3-4-15(21(22,23)24)7-14(13)11-27/h3-4,7-10,12,28H,5-6,11H2,1-2H3
InChIKeyJODUZLBWNIQXCH-UHFFFAOYSA-N
XLogP4.27
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[7-methoxy-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cinnolin-6-yl]ethanol?
The IUPAC name of 1-[7-methoxy-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cinnolin-6-yl]ethanol (CID 70325819) is 1-[7-methoxy-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cinnolin-6-yl]ethanol.
What is the SMILES notation for 1-[7-methoxy-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cinnolin-6-yl]ethanol?
The canonical SMILES for 1-[7-methoxy-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cinnolin-6-yl]ethanol is COc1cc2nncc(N3CCc4ccc(C(F)(F)F)cc4C3)c2cc1C(C)O.
What is the InChIKey of 1-[7-methoxy-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cinnolin-6-yl]ethanol?
The InChIKey is JODUZLBWNIQXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c1-12(28)16-8-17-18(9-20(16)29-2)26-25-10-19(17)27-6-5-13-3-4-15(21(22,23)24)7-14(13)11-27/h3-4,7-10,12,28H,5-6,11H2,1-2H3.
What are the key properties of 1-[7-methoxy-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cinnolin-6-yl]ethanol?
1-[7-methoxy-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cinnolin-6-yl]ethanol has a molecular weight of 403.40 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-methoxy-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cinnolin-6-yl]ethanol is sourced from PubChem (CID 70325819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).