5-[2-[3-(3-fluorophenyl)propylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;hydrochloride

C20H22ClFN2O3 — CID 164608749

IUPAC5-[2-[3-(3-fluorophenyl)propylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;hydrochloride
SMILESCl.O=c1ccc2c(C(O)CNCCCc3cccc(F)c3)ccc(O)c2[nH]1
InChIInChI=1S/C20H21FN2O3.ClH/c21-14-5-1-3-13(11-14)4-2-10-22-12-18(25)15-6-8-17(24)20-16(15)7-9-19(26)23-20;/h1,3,5-9,11,18,22,24-25H,2,4,10,12H2,(H,23,26);1H
InChIKeyCAIXNPZGGZDVLA-UHFFFAOYSA-N
MW392.86 g/mol
LogP3.05
Rot. Bonds7

About 5-[2-[3-(3-fluorophenyl)propylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;hydrochloride

5-[2-[3-(3-fluorophenyl)propylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;hydrochloride (PubChem CID 164608749) has the molecular formula C20H22ClFN2O3 and a molecular weight of 392.86 g/mol. Its IUPAC name is 5-[2-[3-(3-fluorophenyl)propylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;hydrochloride.

Molecular Properties

Compound Name5-[2-[3-(3-fluorophenyl)propylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;hydrochloride
PubChem CID164608749
Molecular FormulaC20H22ClFN2O3
Molecular Weight392.86 g/mol
Exact Mass392.13
IUPAC Name5-[2-[3-(3-fluorophenyl)propylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;hydrochloride
SMILESCl.O=c1ccc2c(C(O)CNCCCc3cccc(F)c3)ccc(O)c2[nH]1
InChIInChI=1S/C20H21FN2O3.ClH/c21-14-5-1-3-13(11-14)4-2-10-22-12-18(25)15-6-8-17(24)20-16(15)7-9-19(26)23-20;/h1,3,5-9,11,18,22,24-25H,2,4,10,12H2,(H,23,26);1H
InChIKeyCAIXNPZGGZDVLA-UHFFFAOYSA-N
XLogP3.05
TPSA85.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(3-fluorophenyl)propylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;hydrochloride?
The IUPAC name of 5-[2-[3-(3-fluorophenyl)propylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;hydrochloride (CID 164608749) is 5-[2-[3-(3-fluorophenyl)propylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;hydrochloride.
What is the SMILES notation for 5-[2-[3-(3-fluorophenyl)propylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;hydrochloride?
The canonical SMILES for 5-[2-[3-(3-fluorophenyl)propylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;hydrochloride is Cl.O=c1ccc2c(C(O)CNCCCc3cccc(F)c3)ccc(O)c2[nH]1.
What is the InChIKey of 5-[2-[3-(3-fluorophenyl)propylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;hydrochloride?
The InChIKey is CAIXNPZGGZDVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3.ClH/c21-14-5-1-3-13(11-14)4-2-10-22-12-18(25)15-6-8-17(24)20-16(15)7-9-19(26)23-20;/h1,3,5-9,11,18,22,24-25H,2,4,10,12H2,(H,23,26);1H.
What are the key properties of 5-[2-[3-(3-fluorophenyl)propylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;hydrochloride?
5-[2-[3-(3-fluorophenyl)propylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;hydrochloride has a molecular weight of 392.86 g/mol, XLogP of 3.05, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(3-fluorophenyl)propylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;hydrochloride is sourced from PubChem (CID 164608749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).