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

C25H23F2NO5 — CID 156879964

IUPAC3-[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxycyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(Oc2nc(C3CCOCC3)c(-c3ccc(F)c(F)c3)c3cccc(O)c23)C1
InChIInChI=1S/C25H23F2NO5/c26-18-5-4-14(12-19(18)27)21-17-2-1-3-20(29)22(17)24(33-16-10-15(11-16)25(30)31)28-23(21)13-6-8-32-9-7-13/h1-5,12-13,15-16,29H,6-11H2,(H,30,31)
InChIKeyDJFUYXICVYZSLL-UHFFFAOYSA-N
MW455.46 g/mol
LogP5.02
Rot. Bonds5

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

3-[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxycyclobutane-1-carboxylic acid (PubChem CID 156879964) has the molecular formula C25H23F2NO5 and a molecular weight of 455.46 g/mol. Its IUPAC name is 3-[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxycyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxycyclobutane-1-carboxylic acid
PubChem CID156879964
Molecular FormulaC25H23F2NO5
Molecular Weight455.46 g/mol
Exact Mass455.15
IUPAC Name3-[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxycyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(Oc2nc(C3CCOCC3)c(-c3ccc(F)c(F)c3)c3cccc(O)c23)C1
InChIInChI=1S/C25H23F2NO5/c26-18-5-4-14(12-19(18)27)21-17-2-1-3-20(29)22(17)24(33-16-10-15(11-16)25(30)31)28-23(21)13-6-8-32-9-7-13/h1-5,12-13,15-16,29H,6-11H2,(H,30,31)
InChIKeyDJFUYXICVYZSLL-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

3-[(2R)-6-[3-fluoro-4-methoxy-6-(3-methoxycyclobutyl)oxy-2-pyridinyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
CID 134144000
3-[(2R)-6-(6-cyclobutyloxy-3-fluoro-4-methoxy-2-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid
CID 134155067
3-cyclopropyl-3-(2-(2'-fluoro-5'-methoxy-[1,1'-biphenyl]-4-yl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl)propanoic acid
CID 90357058
(2S,3R)-3-[2-[3-fluoro-5-(2-fluoro-5-methoxyphenyl)-6-methyl-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid
CID 90372546
(2S,3R)-3-[2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid
CID 90372551
(2S,3R)-3-cyclopropyl-3-[2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)pyridin-3-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 118638015
(2S,3R)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]-2-methylpropanoic acid
CID 118642396
3-[2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 123160558
3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]-2-methylpropanoic acid
CID 123899402
(2S)-3-cyclopropyl-3-[2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 132215163
(2S)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]-2-methylpropanoic acid
CID 132215191
(2S)-3-[2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 144688746

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxycyclobutane-1-carboxylic acid?
The IUPAC name of 3-[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxycyclobutane-1-carboxylic acid (CID 156879964) is 3-[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxycyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxycyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxycyclobutane-1-carboxylic acid is O=C(O)C1CC(Oc2nc(C3CCOCC3)c(-c3ccc(F)c(F)c3)c3cccc(O)c23)C1.
What is the InChIKey of 3-[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxycyclobutane-1-carboxylic acid?
The InChIKey is DJFUYXICVYZSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2NO5/c26-18-5-4-14(12-19(18)27)21-17-2-1-3-20(29)22(17)24(33-16-10-15(11-16)25(30)31)28-23(21)13-6-8-32-9-7-13/h1-5,12-13,15-16,29H,6-11H2,(H,30,31).
What are the key properties of 3-[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxycyclobutane-1-carboxylic acid?
3-[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 3-[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxycyclobutane-1-carboxylic acid is sourced from PubChem (CID 156879964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).