1-[5-chloro-8-(3-fluorophenyl)isoquinolin-7-yl]ethanol

C17H13ClFNO — CID 58368685

IUPAC1-[5-chloro-8-(3-fluorophenyl)isoquinolin-7-yl]ethanol
SMILESCC(O)c1cc(Cl)c2ccncc2c1-c1cccc(F)c1
InChIInChI=1S/C17H13ClFNO/c1-10(21)14-8-16(18)13-5-6-20-9-15(13)17(14)11-3-2-4-12(19)7-11/h2-10,21H,1H3
InChIKeyRBLLIDNMEJVKCN-UHFFFAOYSA-N
MW301.75 g/mol
LogP4.75
Rot. Bonds2

About 1-[5-chloro-8-(3-fluorophenyl)isoquinolin-7-yl]ethanol

1-[5-chloro-8-(3-fluorophenyl)isoquinolin-7-yl]ethanol (PubChem CID 58368685) has the molecular formula C17H13ClFNO and a molecular weight of 301.75 g/mol. Its IUPAC name is 1-[5-chloro-8-(3-fluorophenyl)isoquinolin-7-yl]ethanol.

Molecular Properties

Compound Name1-[5-chloro-8-(3-fluorophenyl)isoquinolin-7-yl]ethanol
PubChem CID58368685
Molecular FormulaC17H13ClFNO
Molecular Weight301.75 g/mol
Exact Mass301.07
IUPAC Name1-[5-chloro-8-(3-fluorophenyl)isoquinolin-7-yl]ethanol
SMILESCC(O)c1cc(Cl)c2ccncc2c1-c1cccc(F)c1
InChIInChI=1S/C17H13ClFNO/c1-10(21)14-8-16(18)13-5-6-20-9-15(13)17(14)11-3-2-4-12(19)7-11/h2-10,21H,1H3
InChIKeyRBLLIDNMEJVKCN-UHFFFAOYSA-N
XLogP4.75
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-8-(3-fluorophenyl)isoquinolin-7-yl]ethanol?
The IUPAC name of 1-[5-chloro-8-(3-fluorophenyl)isoquinolin-7-yl]ethanol (CID 58368685) is 1-[5-chloro-8-(3-fluorophenyl)isoquinolin-7-yl]ethanol.
What is the SMILES notation for 1-[5-chloro-8-(3-fluorophenyl)isoquinolin-7-yl]ethanol?
The canonical SMILES for 1-[5-chloro-8-(3-fluorophenyl)isoquinolin-7-yl]ethanol is CC(O)c1cc(Cl)c2ccncc2c1-c1cccc(F)c1.
What is the InChIKey of 1-[5-chloro-8-(3-fluorophenyl)isoquinolin-7-yl]ethanol?
The InChIKey is RBLLIDNMEJVKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFNO/c1-10(21)14-8-16(18)13-5-6-20-9-15(13)17(14)11-3-2-4-12(19)7-11/h2-10,21H,1H3.
What are the key properties of 1-[5-chloro-8-(3-fluorophenyl)isoquinolin-7-yl]ethanol?
1-[5-chloro-8-(3-fluorophenyl)isoquinolin-7-yl]ethanol has a molecular weight of 301.75 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-8-(3-fluorophenyl)isoquinolin-7-yl]ethanol is sourced from PubChem (CID 58368685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).