1-[1-(2,4-dichlorophenyl)cyclobutyl]-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

C20H20Cl2FNO — CID 22406712

IUPAC1-[1-(2,4-dichlorophenyl)cyclobutyl]-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
SMILESCN1CCc2cc(F)c(O)cc2C1C1(c2ccc(Cl)cc2Cl)CCC1
InChIInChI=1S/C20H20Cl2FNO/c1-24-8-5-12-9-17(23)18(25)11-14(12)19(24)20(6-2-7-20)15-4-3-13(21)10-16(15)22/h3-4,9-11,19,25H,2,5-8H2,1H3
InChIKeyNNUGYQIZNMNOJY-UHFFFAOYSA-N
MW380.29 g/mol
LogP5.49
Rot. Bonds2

About 1-[1-(2,4-dichlorophenyl)cyclobutyl]-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

1-[1-(2,4-dichlorophenyl)cyclobutyl]-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol (PubChem CID 22406712) has the molecular formula C20H20Cl2FNO and a molecular weight of 380.29 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)cyclobutyl]-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)cyclobutyl]-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
PubChem CID22406712
Molecular FormulaC20H20Cl2FNO
Molecular Weight380.29 g/mol
Exact Mass379.09
IUPAC Name1-[1-(2,4-dichlorophenyl)cyclobutyl]-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
SMILESCN1CCc2cc(F)c(O)cc2C1C1(c2ccc(Cl)cc2Cl)CCC1
InChIInChI=1S/C20H20Cl2FNO/c1-24-8-5-12-9-17(23)18(25)11-14(12)19(24)20(6-2-7-20)15-4-3-13(21)10-16(15)22/h3-4,9-11,19,25H,2,5-8H2,1H3
InChIKeyNNUGYQIZNMNOJY-UHFFFAOYSA-N
XLogP5.49
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.29
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)cyclobutyl]-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)cyclobutyl]-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol (CID 22406712) is 1-[1-(2,4-dichlorophenyl)cyclobutyl]-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol.
What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)cyclobutyl]-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)cyclobutyl]-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol is CN1CCc2cc(F)c(O)cc2C1C1(c2ccc(Cl)cc2Cl)CCC1.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)cyclobutyl]-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol?
The InChIKey is NNUGYQIZNMNOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2FNO/c1-24-8-5-12-9-17(23)18(25)11-14(12)19(24)20(6-2-7-20)15-4-3-13(21)10-16(15)22/h3-4,9-11,19,25H,2,5-8H2,1H3.
What are the key properties of 1-[1-(2,4-dichlorophenyl)cyclobutyl]-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol?
1-[1-(2,4-dichlorophenyl)cyclobutyl]-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol has a molecular weight of 380.29 g/mol, XLogP of 5.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichlorophenyl)cyclobutyl]-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol is sourced from PubChem (CID 22406712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).