3-[[(3-fluorophenyl)methyl-(3-hydroxypropyl)amino]methyl]-6-methyl-1H-quinolin-2-one

C21H23FN2O2 — CID 5047481

IUPAC3-[[(3-fluorophenyl)methyl-(3-hydroxypropyl)amino]methyl]-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c(CN(CCCO)Cc3cccc(F)c3)cc2c1
InChIInChI=1S/C21H23FN2O2/c1-15-6-7-20-17(10-15)12-18(21(26)23-20)14-24(8-3-9-25)13-16-4-2-5-19(22)11-16/h2,4-7,10-12,25H,3,8-9,13-14H2,1H3,(H,23,26)
InChIKeyXTEDYGBTTHLTJO-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.36
Rot. Bonds7

About 3-[[(3-fluorophenyl)methyl-(3-hydroxypropyl)amino]methyl]-6-methyl-1H-quinolin-2-one

3-[[(3-fluorophenyl)methyl-(3-hydroxypropyl)amino]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 5047481) has the molecular formula C21H23FN2O2 and a molecular weight of 354.43 g/mol. Its IUPAC name is 3-[[(3-fluorophenyl)methyl-(3-hydroxypropyl)amino]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(3-fluorophenyl)methyl-(3-hydroxypropyl)amino]methyl]-6-methyl-1H-quinolin-2-one
PubChem CID5047481
Molecular FormulaC21H23FN2O2
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Name3-[[(3-fluorophenyl)methyl-(3-hydroxypropyl)amino]methyl]-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c(CN(CCCO)Cc3cccc(F)c3)cc2c1
InChIInChI=1S/C21H23FN2O2/c1-15-6-7-20-17(10-15)12-18(21(26)23-20)14-24(8-3-9-25)13-16-4-2-5-19(22)11-16/h2,4-7,10-12,25H,3,8-9,13-14H2,1H3,(H,23,26)
InChIKeyXTEDYGBTTHLTJO-UHFFFAOYSA-N
XLogP3.36
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 ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(4-fluorophenyl)methyl-(naphthalen-1-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
CID 146739323
3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(3-hydroxypropyl)amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200463
2-chloro-N-(3-hydroxypropyl)-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzamide
CID 3193895
3-(3-fluorophenyl)-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]propanamide
CID 110414954
3-(4-fluorophenyl)-1-(2-hydroxyethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1133612
N-(3-hydroxypropyl)-4-methoxy-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzamide
CID 3193899
N-(2-hydroxyethyl)-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]propanamide
CID 857219
N-benzyl-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]acetamide
CID 858516
N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(3-methylphenyl)acetamide
CID 950393
N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-phenylethyl)acetamide
CID 858519
6-ethyl-3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(3-hydroxypropyl)amino]methyl]-1H-quinolin-2-one
CID 3199054
N-(3-fluorophenyl)-3-(6-methyl-2-oxo-1H-quinolin-3-yl)propanamide
CID 110331277

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-fluorophenyl)methyl-(3-hydroxypropyl)amino]methyl]-6-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[(3-fluorophenyl)methyl-(3-hydroxypropyl)amino]methyl]-6-methyl-1H-quinolin-2-one (CID 5047481) is 3-[[(3-fluorophenyl)methyl-(3-hydroxypropyl)amino]methyl]-6-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(3-fluorophenyl)methyl-(3-hydroxypropyl)amino]methyl]-6-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[(3-fluorophenyl)methyl-(3-hydroxypropyl)amino]methyl]-6-methyl-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)c(CN(CCCO)Cc3cccc(F)c3)cc2c1.
What is the InChIKey of 3-[[(3-fluorophenyl)methyl-(3-hydroxypropyl)amino]methyl]-6-methyl-1H-quinolin-2-one?
The InChIKey is XTEDYGBTTHLTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O2/c1-15-6-7-20-17(10-15)12-18(21(26)23-20)14-24(8-3-9-25)13-16-4-2-5-19(22)11-16/h2,4-7,10-12,25H,3,8-9,13-14H2,1H3,(H,23,26).
What are the key properties of 3-[[(3-fluorophenyl)methyl-(3-hydroxypropyl)amino]methyl]-6-methyl-1H-quinolin-2-one?
3-[[(3-fluorophenyl)methyl-(3-hydroxypropyl)amino]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 354.43 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-fluorophenyl)methyl-(3-hydroxypropyl)amino]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 5047481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).