2-[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxycyclobutane-1-carboxylic acid

C25H23F2NO5 — CID 175396010

IUPAC2-[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxycyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1Oc1nc(C2CCOCC2)c(-c2ccc(F)c(F)c2)c2cccc(O)c12
InChIInChI=1S/C25H23F2NO5/c26-17-6-4-14(12-18(17)27)21-16-2-1-3-19(29)22(16)24(33-20-7-5-15(20)25(30)31)28-23(21)13-8-10-32-11-9-13/h1-4,6,12-13,15,20,29H,5,7-11H2,(H,30,31)
InChIKeyYCNUPELTHCZRLJ-UHFFFAOYSA-N
MW455.46 g/mol
LogP5.02
Rot. Bonds5

About 2-[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxycyclobutane-1-carboxylic acid

2-[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxycyclobutane-1-carboxylic acid (PubChem CID 175396010) has the molecular formula C25H23F2NO5 and a molecular weight of 455.46 g/mol. Its IUPAC name is 2-[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxycyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxycyclobutane-1-carboxylic acid
PubChem CID175396010
Molecular FormulaC25H23F2NO5
Molecular Weight455.46 g/mol
Exact Mass455.15
IUPAC Name2-[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxycyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1Oc1nc(C2CCOCC2)c(-c2ccc(F)c(F)c2)c2cccc(O)c12
InChIInChI=1S/C25H23F2NO5/c26-17-6-4-14(12-18(17)27)21-16-2-1-3-19(29)22(16)24(33-20-7-5-15(20)25(30)31)28-23(21)13-8-10-32-11-9-13/h1-4,6,12-13,15,20,29H,5,7-11H2,(H,30,31)
InChIKeyYCNUPELTHCZRLJ-UHFFFAOYSA-N
XLogP5.02
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.46
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 156880125
tert-butyl 3-[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]benzoate
CID 166773188
8-cyclopentyloxy-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline;formic acid
CID 156879621
8-cyclopentyloxy-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline
CID 156879622
1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-(3,4-difluorophenyl)-3-(oxan-4-yl)-8-phenylmethoxyisoquinoline
CID 168754389
3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinoline-1-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 156880194
5-(3,4-difluorophenyl)-8-ethoxy-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline
CID 156879599
(3S)-3-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxypyrrolidin-2-one
CID 168754367
4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]butanoic acid
CID 156880226
4-[1-(3,4-difluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-2-fluorobenzamide
CID 156878669
benzyl 2-[4-[[5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-8-yl]oxymethyl]-2-oxopyrrolidin-1-yl]acetate
CID 167439671
ethyl 4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]butanoate
CID 156880221

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxycyclobutane-1-carboxylic acid?
The IUPAC name of 2-[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxycyclobutane-1-carboxylic acid (CID 175396010) is 2-[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxycyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxycyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxycyclobutane-1-carboxylic acid is O=C(O)C1CCC1Oc1nc(C2CCOCC2)c(-c2ccc(F)c(F)c2)c2cccc(O)c12.
What is the InChIKey of 2-[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxycyclobutane-1-carboxylic acid?
The InChIKey is YCNUPELTHCZRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2NO5/c26-17-6-4-14(12-18(17)27)21-16-2-1-3-19(29)22(16)24(33-20-7-5-15(20)25(30)31)28-23(21)13-8-10-32-11-9-13/h1-4,6,12-13,15,20,29H,5,7-11H2,(H,30,31).
What are the key properties of 2-[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxycyclobutane-1-carboxylic acid?
2-[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxycyclobutane-1-carboxylic acid has a molecular weight of 455.46 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxycyclobutane-1-carboxylic acid is sourced from PubChem (CID 175396010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).