1-(2-chloroprop-2-enyl)-3-[[(4-fluorophenyl)methylamino]methyl]-6,7-dimethoxyquinolin-2-one

C22H22ClFN2O3 — CID 42370783

IUPAC1-(2-chloroprop-2-enyl)-3-[[(4-fluorophenyl)methylamino]methyl]-6,7-dimethoxyquinolin-2-one
SMILESC=C(Cl)Cn1c(=O)c(CNCc2ccc(F)cc2)cc2cc(OC)c(OC)cc21
InChIInChI=1S/C22H22ClFN2O3/c1-14(23)13-26-19-10-21(29-3)20(28-2)9-16(19)8-17(22(26)27)12-25-11-15-4-6-18(24)7-5-15/h4-10,25H,1,11-13H2,2-3H3
InChIKeyKPXSOIWZDAMHFB-UHFFFAOYSA-N
MW416.88 g/mol
LogP4.20
Rot. Bonds8

About 1-(2-chloroprop-2-enyl)-3-[[(4-fluorophenyl)methylamino]methyl]-6,7-dimethoxyquinolin-2-one

1-(2-chloroprop-2-enyl)-3-[[(4-fluorophenyl)methylamino]methyl]-6,7-dimethoxyquinolin-2-one (PubChem CID 42370783) has the molecular formula C22H22ClFN2O3 and a molecular weight of 416.88 g/mol. Its IUPAC name is 1-(2-chloroprop-2-enyl)-3-[[(4-fluorophenyl)methylamino]methyl]-6,7-dimethoxyquinolin-2-one.

Molecular Properties

Compound Name1-(2-chloroprop-2-enyl)-3-[[(4-fluorophenyl)methylamino]methyl]-6,7-dimethoxyquinolin-2-one
PubChem CID42370783
Molecular FormulaC22H22ClFN2O3
Molecular Weight416.88 g/mol
Exact Mass416.13
IUPAC Name1-(2-chloroprop-2-enyl)-3-[[(4-fluorophenyl)methylamino]methyl]-6,7-dimethoxyquinolin-2-one
SMILESC=C(Cl)Cn1c(=O)c(CNCc2ccc(F)cc2)cc2cc(OC)c(OC)cc21
InChIInChI=1S/C22H22ClFN2O3/c1-14(23)13-26-19-10-21(29-3)20(28-2)9-16(19)8-17(22(26)27)12-25-11-15-4-6-18(24)7-5-15/h4-10,25H,1,11-13H2,2-3H3
InChIKeyKPXSOIWZDAMHFB-UHFFFAOYSA-N
XLogP4.20
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.88
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-chloroprop-2-enyl)-3-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]-6,7-dimethoxyquinolin-2-one
CID 26346464
1-(2-chloroprop-2-enyl)-3-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]-6,7-dimethoxyquinolin-2-one
CID 28809263
3-[(3-hydroxypropylamino)methyl]-6,7-dimethoxy-1-[(4-methylphenyl)methyl]quinolin-2-one
CID 26341732
3-[[(4-fluorophenyl)methylamino]methyl]-1-(2-hydroxyethyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-2-one
CID 143364786
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 43220838
2-[3-[(4-ethylanilino)methyl]-6,7-dimethoxy-2-oxoquinolin-1-yl]-N-phenylacetamide
CID 18591309
1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]methanamine;hydrochloride
CID 17292771
2-[6,7-dimethoxy-3-[(4-methylanilino)methyl]-2-oxoquinolin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 18591142
N-[(4-fluorophenyl)methyl]-2-[7-methoxy-3-[2-(4-methylphenyl)ethyl]-2-oxoquinolin-1-yl]acetamide
CID 158903832
N-[(4-fluorophenyl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide
CID 54679686
N-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 66530787
2-[6,7-dimethoxy-3-[2-(4-methoxyphenyl)ethyl]-2-oxoquinolin-1-yl]-N-(2-methylphenyl)acetamide
CID 160777515

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroprop-2-enyl)-3-[[(4-fluorophenyl)methylamino]methyl]-6,7-dimethoxyquinolin-2-one?
The IUPAC name of 1-(2-chloroprop-2-enyl)-3-[[(4-fluorophenyl)methylamino]methyl]-6,7-dimethoxyquinolin-2-one (CID 42370783) is 1-(2-chloroprop-2-enyl)-3-[[(4-fluorophenyl)methylamino]methyl]-6,7-dimethoxyquinolin-2-one.
What is the SMILES notation for 1-(2-chloroprop-2-enyl)-3-[[(4-fluorophenyl)methylamino]methyl]-6,7-dimethoxyquinolin-2-one?
The canonical SMILES for 1-(2-chloroprop-2-enyl)-3-[[(4-fluorophenyl)methylamino]methyl]-6,7-dimethoxyquinolin-2-one is C=C(Cl)Cn1c(=O)c(CNCc2ccc(F)cc2)cc2cc(OC)c(OC)cc21.
What is the InChIKey of 1-(2-chloroprop-2-enyl)-3-[[(4-fluorophenyl)methylamino]methyl]-6,7-dimethoxyquinolin-2-one?
The InChIKey is KPXSOIWZDAMHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O3/c1-14(23)13-26-19-10-21(29-3)20(28-2)9-16(19)8-17(22(26)27)12-25-11-15-4-6-18(24)7-5-15/h4-10,25H,1,11-13H2,2-3H3.
What are the key properties of 1-(2-chloroprop-2-enyl)-3-[[(4-fluorophenyl)methylamino]methyl]-6,7-dimethoxyquinolin-2-one?
1-(2-chloroprop-2-enyl)-3-[[(4-fluorophenyl)methylamino]methyl]-6,7-dimethoxyquinolin-2-one has a molecular weight of 416.88 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroprop-2-enyl)-3-[[(4-fluorophenyl)methylamino]methyl]-6,7-dimethoxyquinolin-2-one is sourced from PubChem (CID 42370783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).