[4-(3-fluorophenyl)-6-hydroxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methylcarbamic acid

C21H21FN2O4 — CID 69365059

IUPAC[4-(3-fluorophenyl)-6-hydroxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methylcarbamic acid
SMILESCC(C)Cn1c(CNC(=O)O)c(-c2cccc(F)c2)c2cc(O)ccc2c1=O
InChIInChI=1S/C21H21FN2O4/c1-12(2)11-24-18(10-23-21(27)28)19(13-4-3-5-14(22)8-13)17-9-15(25)6-7-16(17)20(24)26/h3-9,12,23,25H,10-11H2,1-2H3,(H,27,28)
InChIKeyMHCLIZVXZPOWPC-UHFFFAOYSA-N
MW384.41 g/mol
LogP3.94
Rot. Bonds5

About [4-(3-fluorophenyl)-6-hydroxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methylcarbamic acid

[4-(3-fluorophenyl)-6-hydroxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methylcarbamic acid (PubChem CID 69365059) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is [4-(3-fluorophenyl)-6-hydroxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methylcarbamic acid.

Molecular Properties

Compound Name[4-(3-fluorophenyl)-6-hydroxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methylcarbamic acid
PubChem CID69365059
Molecular FormulaC21H21FN2O4
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC Name[4-(3-fluorophenyl)-6-hydroxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methylcarbamic acid
SMILESCC(C)Cn1c(CNC(=O)O)c(-c2cccc(F)c2)c2cc(O)ccc2c1=O
InChIInChI=1S/C21H21FN2O4/c1-12(2)11-24-18(10-23-21(27)28)19(13-4-3-5-14(22)8-13)17-9-15(25)6-7-16(17)20(24)26/h3-9,12,23,25H,10-11H2,1-2H3,(H,27,28)
InChIKeyMHCLIZVXZPOWPC-UHFFFAOYSA-N
XLogP3.94
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(3-fluorophenyl)-6-hydroxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methylcarbamic acid?
The IUPAC name of [4-(3-fluorophenyl)-6-hydroxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methylcarbamic acid (CID 69365059) is [4-(3-fluorophenyl)-6-hydroxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methylcarbamic acid.
What is the SMILES notation for [4-(3-fluorophenyl)-6-hydroxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methylcarbamic acid?
The canonical SMILES for [4-(3-fluorophenyl)-6-hydroxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methylcarbamic acid is CC(C)Cn1c(CNC(=O)O)c(-c2cccc(F)c2)c2cc(O)ccc2c1=O.
What is the InChIKey of [4-(3-fluorophenyl)-6-hydroxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methylcarbamic acid?
The InChIKey is MHCLIZVXZPOWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4/c1-12(2)11-24-18(10-23-21(27)28)19(13-4-3-5-14(22)8-13)17-9-15(25)6-7-16(17)20(24)26/h3-9,12,23,25H,10-11H2,1-2H3,(H,27,28).
What are the key properties of [4-(3-fluorophenyl)-6-hydroxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methylcarbamic acid?
[4-(3-fluorophenyl)-6-hydroxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methylcarbamic acid has a molecular weight of 384.41 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-fluorophenyl)-6-hydroxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methylcarbamic acid is sourced from PubChem (CID 69365059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).