1-cyclobutyloxy-3-(3,3-difluorocyclobutyl)-4-(4-fluorophenyl)isoquinolin-7-ol;methanol

C24H24F3NO3 — CID 156879989

IUPAC1-cyclobutyloxy-3-(3,3-difluorocyclobutyl)-4-(4-fluorophenyl)isoquinolin-7-ol;methanol
SMILESCO.Oc1ccc2c(-c3ccc(F)cc3)c(C3CC(F)(F)C3)nc(OC3CCC3)c2c1
InChIInChI=1S/C23H20F3NO2.CH4O/c24-15-6-4-13(5-7-15)20-18-9-8-16(28)10-19(18)22(29-17-2-1-3-17)27-21(20)14-11-23(25,26)12-14;1-2/h4-10,14,17,28H,1-3,11-12H2;2H,1H3
InChIKeyFOADOOWDHKYYQN-UHFFFAOYSA-N
MW431.45 g/mol
LogP5.80
Rot. Bonds4

About 1-cyclobutyloxy-3-(3,3-difluorocyclobutyl)-4-(4-fluorophenyl)isoquinolin-7-ol;methanol

1-cyclobutyloxy-3-(3,3-difluorocyclobutyl)-4-(4-fluorophenyl)isoquinolin-7-ol;methanol (PubChem CID 156879989) has the molecular formula C24H24F3NO3 and a molecular weight of 431.45 g/mol. Its IUPAC name is 1-cyclobutyloxy-3-(3,3-difluorocyclobutyl)-4-(4-fluorophenyl)isoquinolin-7-ol;methanol.

Molecular Properties

Compound Name1-cyclobutyloxy-3-(3,3-difluorocyclobutyl)-4-(4-fluorophenyl)isoquinolin-7-ol;methanol
PubChem CID156879989
Molecular FormulaC24H24F3NO3
Molecular Weight431.45 g/mol
Exact Mass431.17
IUPAC Name1-cyclobutyloxy-3-(3,3-difluorocyclobutyl)-4-(4-fluorophenyl)isoquinolin-7-ol;methanol
SMILESCO.Oc1ccc2c(-c3ccc(F)cc3)c(C3CC(F)(F)C3)nc(OC3CCC3)c2c1
InChIInChI=1S/C23H20F3NO2.CH4O/c24-15-6-4-13(5-7-15)20-18-9-8-16(28)10-19(18)22(29-17-2-1-3-17)27-21(20)14-11-23(25,26)12-14;1-2/h4-10,14,17,28H,1-3,11-12H2;2H,1H3
InChIKeyFOADOOWDHKYYQN-UHFFFAOYSA-N
XLogP5.80
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.45
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyloxy-3-(3,3-difluorocyclobutyl)-4-(4-fluorophenyl)isoquinolin-7-ol;methanol?
The IUPAC name of 1-cyclobutyloxy-3-(3,3-difluorocyclobutyl)-4-(4-fluorophenyl)isoquinolin-7-ol;methanol (CID 156879989) is 1-cyclobutyloxy-3-(3,3-difluorocyclobutyl)-4-(4-fluorophenyl)isoquinolin-7-ol;methanol.
What is the SMILES notation for 1-cyclobutyloxy-3-(3,3-difluorocyclobutyl)-4-(4-fluorophenyl)isoquinolin-7-ol;methanol?
The canonical SMILES for 1-cyclobutyloxy-3-(3,3-difluorocyclobutyl)-4-(4-fluorophenyl)isoquinolin-7-ol;methanol is CO.Oc1ccc2c(-c3ccc(F)cc3)c(C3CC(F)(F)C3)nc(OC3CCC3)c2c1.
What is the InChIKey of 1-cyclobutyloxy-3-(3,3-difluorocyclobutyl)-4-(4-fluorophenyl)isoquinolin-7-ol;methanol?
The InChIKey is FOADOOWDHKYYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO2.CH4O/c24-15-6-4-13(5-7-15)20-18-9-8-16(28)10-19(18)22(29-17-2-1-3-17)27-21(20)14-11-23(25,26)12-14;1-2/h4-10,14,17,28H,1-3,11-12H2;2H,1H3.
What are the key properties of 1-cyclobutyloxy-3-(3,3-difluorocyclobutyl)-4-(4-fluorophenyl)isoquinolin-7-ol;methanol?
1-cyclobutyloxy-3-(3,3-difluorocyclobutyl)-4-(4-fluorophenyl)isoquinolin-7-ol;methanol has a molecular weight of 431.45 g/mol, XLogP of 5.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyloxy-3-(3,3-difluorocyclobutyl)-4-(4-fluorophenyl)isoquinolin-7-ol;methanol is sourced from PubChem (CID 156879989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).