3-[[(7-ethyl-2-oxochromen-4-yl)methylamino]methyl]-7-fluoro-1H-quinolin-2-one

C22H19FN2O3 — CID 167938320

IUPAC3-[[(7-ethyl-2-oxochromen-4-yl)methylamino]methyl]-7-fluoro-1H-quinolin-2-one
SMILESCCc1ccc2c(CNCc3cc4ccc(F)cc4[nH]c3=O)cc(=O)oc2c1
InChIInChI=1S/C22H19FN2O3/c1-2-13-3-6-18-15(9-21(26)28-20(18)7-13)11-24-12-16-8-14-4-5-17(23)10-19(14)25-22(16)27/h3-10,24H,2,11-12H2,1H3,(H,25,27)
InChIKeyHLCLXHVTSXDZOQ-UHFFFAOYSA-N
MW378.40 g/mol
LogP3.63
Rot. Bonds5

About 3-[[(7-ethyl-2-oxochromen-4-yl)methylamino]methyl]-7-fluoro-1H-quinolin-2-one

3-[[(7-ethyl-2-oxochromen-4-yl)methylamino]methyl]-7-fluoro-1H-quinolin-2-one (PubChem CID 167938320) has the molecular formula C22H19FN2O3 and a molecular weight of 378.40 g/mol. Its IUPAC name is 3-[[(7-ethyl-2-oxochromen-4-yl)methylamino]methyl]-7-fluoro-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(7-ethyl-2-oxochromen-4-yl)methylamino]methyl]-7-fluoro-1H-quinolin-2-one
PubChem CID167938320
Molecular FormulaC22H19FN2O3
Molecular Weight378.40 g/mol
Exact Mass378.14
IUPAC Name3-[[(7-ethyl-2-oxochromen-4-yl)methylamino]methyl]-7-fluoro-1H-quinolin-2-one
SMILESCCc1ccc2c(CNCc3cc4ccc(F)cc4[nH]c3=O)cc(=O)oc2c1
InChIInChI=1S/C22H19FN2O3/c1-2-13-3-6-18-15(9-21(26)28-20(18)7-13)11-24-12-16-8-14-4-5-17(23)10-19(14)25-22(16)27/h3-10,24H,2,11-12H2,1H3,(H,25,27)
InChIKeyHLCLXHVTSXDZOQ-UHFFFAOYSA-N
XLogP3.63
TPSA75.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-chloro-4-fluoroanilino)methyl]-7-ethylchromen-2-one
CID 9346684
7-ethyl-4-[[[(2R)-2-phenylpropyl]amino]methyl]chromen-2-one
CID 9264105
7-ethyl-4-(methoxymethyl)chromen-2-one
CID 88901844
7-ethyl-4-[(2-phenoxyethylamino)methyl]chromen-2-one
CID 9256149
4-[[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]methyl]-7-ethylchromen-2-one
CID 9256104
1-[[(4-fluorophenyl)methylamino]methyl]benzo[f]chromen-3-one
CID 9256557
3-[[(3-chloro-4-pyridinyl)methylamino]methyl]-7-fluoro-1H-quinolin-2-one
CID 166392137
5-(2,5-difluorophenyl)-3-[(7-ethyl-2-oxochromen-4-yl)methyl]-5-methylimidazolidine-2,4-dione
CID 78644009
7-ethyl-4-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]chromen-2-one
CID 9436274
7-ethyl-4-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]chromen-2-one
CID 9436273
3-[[(5-ethyl-2-pyridinyl)methyl-methylamino]methyl]-7-fluoro-1H-quinolin-2-one
CID 56705728
4-[[(4-ethylphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one
CID 27205990

Frequently Asked Questions

What is the IUPAC name of 3-[[(7-ethyl-2-oxochromen-4-yl)methylamino]methyl]-7-fluoro-1H-quinolin-2-one?
The IUPAC name of 3-[[(7-ethyl-2-oxochromen-4-yl)methylamino]methyl]-7-fluoro-1H-quinolin-2-one (CID 167938320) is 3-[[(7-ethyl-2-oxochromen-4-yl)methylamino]methyl]-7-fluoro-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(7-ethyl-2-oxochromen-4-yl)methylamino]methyl]-7-fluoro-1H-quinolin-2-one?
The canonical SMILES for 3-[[(7-ethyl-2-oxochromen-4-yl)methylamino]methyl]-7-fluoro-1H-quinolin-2-one is CCc1ccc2c(CNCc3cc4ccc(F)cc4[nH]c3=O)cc(=O)oc2c1.
What is the InChIKey of 3-[[(7-ethyl-2-oxochromen-4-yl)methylamino]methyl]-7-fluoro-1H-quinolin-2-one?
The InChIKey is HLCLXHVTSXDZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O3/c1-2-13-3-6-18-15(9-21(26)28-20(18)7-13)11-24-12-16-8-14-4-5-17(23)10-19(14)25-22(16)27/h3-10,24H,2,11-12H2,1H3,(H,25,27).
What are the key properties of 3-[[(7-ethyl-2-oxochromen-4-yl)methylamino]methyl]-7-fluoro-1H-quinolin-2-one?
3-[[(7-ethyl-2-oxochromen-4-yl)methylamino]methyl]-7-fluoro-1H-quinolin-2-one has a molecular weight of 378.40 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(7-ethyl-2-oxochromen-4-yl)methylamino]methyl]-7-fluoro-1H-quinolin-2-one is sourced from PubChem (CID 167938320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).