3-[[benzyl-(3-hydroxy-2-methylpropyl)amino]methyl]-7-fluoro-1H-quinolin-2-one

C21H23FN2O2 — CID 46988785

IUPAC3-[[benzyl-(3-hydroxy-2-methylpropyl)amino]methyl]-7-fluoro-1H-quinolin-2-one
SMILESCC(CO)CN(Cc1ccccc1)Cc1cc2ccc(F)cc2[nH]c1=O
InChIInChI=1S/C21H23FN2O2/c1-15(14-25)11-24(12-16-5-3-2-4-6-16)13-18-9-17-7-8-19(22)10-20(17)23-21(18)26/h2-10,15,25H,11-14H2,1H3,(H,23,26)
InChIKeyDFCSBSGCSQNMTM-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.30
Rot. Bonds7

About 3-[[benzyl-(3-hydroxy-2-methylpropyl)amino]methyl]-7-fluoro-1H-quinolin-2-one

3-[[benzyl-(3-hydroxy-2-methylpropyl)amino]methyl]-7-fluoro-1H-quinolin-2-one (PubChem CID 46988785) has the molecular formula C21H23FN2O2 and a molecular weight of 354.43 g/mol. Its IUPAC name is 3-[[benzyl-(3-hydroxy-2-methylpropyl)amino]methyl]-7-fluoro-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[benzyl-(3-hydroxy-2-methylpropyl)amino]methyl]-7-fluoro-1H-quinolin-2-one
PubChem CID46988785
Molecular FormulaC21H23FN2O2
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Name3-[[benzyl-(3-hydroxy-2-methylpropyl)amino]methyl]-7-fluoro-1H-quinolin-2-one
SMILESCC(CO)CN(Cc1ccccc1)Cc1cc2ccc(F)cc2[nH]c1=O
InChIInChI=1S/C21H23FN2O2/c1-15(14-25)11-24(12-16-5-3-2-4-6-16)13-18-9-17-7-8-19(22)10-20(17)23-21(18)26/h2-10,15,25H,11-14H2,1H3,(H,23,26)
InChIKeyDFCSBSGCSQNMTM-UHFFFAOYSA-N
XLogP3.30
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl-(3-hydroxy-2-methylpropyl)amino]methyl]-7-fluoro-1H-quinolin-2-one?
The IUPAC name of 3-[[benzyl-(3-hydroxy-2-methylpropyl)amino]methyl]-7-fluoro-1H-quinolin-2-one (CID 46988785) is 3-[[benzyl-(3-hydroxy-2-methylpropyl)amino]methyl]-7-fluoro-1H-quinolin-2-one.
What is the SMILES notation for 3-[[benzyl-(3-hydroxy-2-methylpropyl)amino]methyl]-7-fluoro-1H-quinolin-2-one?
The canonical SMILES for 3-[[benzyl-(3-hydroxy-2-methylpropyl)amino]methyl]-7-fluoro-1H-quinolin-2-one is CC(CO)CN(Cc1ccccc1)Cc1cc2ccc(F)cc2[nH]c1=O.
What is the InChIKey of 3-[[benzyl-(3-hydroxy-2-methylpropyl)amino]methyl]-7-fluoro-1H-quinolin-2-one?
The InChIKey is DFCSBSGCSQNMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O2/c1-15(14-25)11-24(12-16-5-3-2-4-6-16)13-18-9-17-7-8-19(22)10-20(17)23-21(18)26/h2-10,15,25H,11-14H2,1H3,(H,23,26).
What are the key properties of 3-[[benzyl-(3-hydroxy-2-methylpropyl)amino]methyl]-7-fluoro-1H-quinolin-2-one?
3-[[benzyl-(3-hydroxy-2-methylpropyl)amino]methyl]-7-fluoro-1H-quinolin-2-one has a molecular weight of 354.43 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl-(3-hydroxy-2-methylpropyl)amino]methyl]-7-fluoro-1H-quinolin-2-one is sourced from PubChem (CID 46988785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).