3-(aminomethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxylic acid

C21H21FN2O3 — CID 22176229

IUPAC3-(aminomethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxylic acid
SMILESCC(C)Cn1c(CN)c(-c2ccc(F)cc2)c2cc(C(=O)O)ccc2c1=O
InChIInChI=1S/C21H21FN2O3/c1-12(2)11-24-18(10-23)19(13-3-6-15(22)7-4-13)17-9-14(21(26)27)5-8-16(17)20(24)25/h3-9,12H,10-11,23H2,1-2H3,(H,26,27)
InChIKeyWDMRQZUSTKRWTJ-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.62
Rot. Bonds5

About 3-(aminomethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxylic acid

3-(aminomethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxylic acid (PubChem CID 22176229) has the molecular formula C21H21FN2O3 and a molecular weight of 368.41 g/mol. Its IUPAC name is 3-(aminomethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name3-(aminomethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxylic acid
PubChem CID22176229
Molecular FormulaC21H21FN2O3
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC Name3-(aminomethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxylic acid
SMILESCC(C)Cn1c(CN)c(-c2ccc(F)cc2)c2cc(C(=O)O)ccc2c1=O
InChIInChI=1S/C21H21FN2O3/c1-12(2)11-24-18(10-23)19(13-3-6-15(22)7-4-13)17-9-14(21(26)27)5-8-16(17)20(24)25/h3-9,12H,10-11,23H2,1-2H3,(H,26,27)
InChIKeyWDMRQZUSTKRWTJ-UHFFFAOYSA-N
XLogP3.62
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxylic acid?
The IUPAC name of 3-(aminomethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxylic acid (CID 22176229) is 3-(aminomethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxylic acid.
What is the SMILES notation for 3-(aminomethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxylic acid?
The canonical SMILES for 3-(aminomethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxylic acid is CC(C)Cn1c(CN)c(-c2ccc(F)cc2)c2cc(C(=O)O)ccc2c1=O.
What is the InChIKey of 3-(aminomethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxylic acid?
The InChIKey is WDMRQZUSTKRWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3/c1-12(2)11-24-18(10-23)19(13-3-6-15(22)7-4-13)17-9-14(21(26)27)5-8-16(17)20(24)25/h3-9,12H,10-11,23H2,1-2H3,(H,26,27).
What are the key properties of 3-(aminomethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxylic acid?
3-(aminomethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxylic acid has a molecular weight of 368.41 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxylic acid is sourced from PubChem (CID 22176229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).