3-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclobutane-1-carboxylic acid

C23H21F2NO4 — CID 156879997

IUPAC3-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclobutane-1-carboxylic acid
SMILESCC(C)c1nc(OC2CC(C(=O)O)C2)c2c(F)c(O)ccc2c1-c1ccc(F)cc1
InChIInChI=1S/C23H21F2NO4/c1-11(2)21-18(12-3-5-14(24)6-4-12)16-7-8-17(27)20(25)19(16)22(26-21)30-15-9-13(10-15)23(28)29/h3-8,11,13,15,27H,9-10H2,1-2H3,(H,28,29)
InChIKeyQXDFCZREDHMOIU-UHFFFAOYSA-N
MW413.42 g/mol
LogP5.25
Rot. Bonds5

About 3-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclobutane-1-carboxylic acid

3-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclobutane-1-carboxylic acid (PubChem CID 156879997) has the molecular formula C23H21F2NO4 and a molecular weight of 413.42 g/mol. Its IUPAC name is 3-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclobutane-1-carboxylic acid
PubChem CID156879997
Molecular FormulaC23H21F2NO4
Molecular Weight413.42 g/mol
Exact Mass413.14
IUPAC Name3-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclobutane-1-carboxylic acid
SMILESCC(C)c1nc(OC2CC(C(=O)O)C2)c2c(F)c(O)ccc2c1-c1ccc(F)cc1
InChIInChI=1S/C23H21F2NO4/c1-11(2)21-18(12-3-5-14(24)6-4-12)16-7-8-17(27)20(25)19(16)22(26-21)30-15-9-13(10-15)23(28)29/h3-8,11,13,15,27H,9-10H2,1-2H3,(H,28,29)
InChIKeyQXDFCZREDHMOIU-UHFFFAOYSA-N
XLogP5.25
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.42
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclobutane-1-carboxylic acid?
The IUPAC name of 3-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclobutane-1-carboxylic acid (CID 156879997) is 3-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclobutane-1-carboxylic acid is CC(C)c1nc(OC2CC(C(=O)O)C2)c2c(F)c(O)ccc2c1-c1ccc(F)cc1.
What is the InChIKey of 3-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclobutane-1-carboxylic acid?
The InChIKey is QXDFCZREDHMOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2NO4/c1-11(2)21-18(12-3-5-14(24)6-4-12)16-7-8-17(27)20(25)19(16)22(26-21)30-15-9-13(10-15)23(28)29/h3-8,11,13,15,27H,9-10H2,1-2H3,(H,28,29).
What are the key properties of 3-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclobutane-1-carboxylic acid?
3-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclobutane-1-carboxylic acid has a molecular weight of 413.42 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclobutane-1-carboxylic acid is sourced from PubChem (CID 156879997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).