carbon dioxide;3,4-difluoroaniline;N,1-dimethyl-4-oxo-2,3-dihydroquinoline-8-carboxamide;8-ethyl-1-methyl-2,3-dihydroquinolin-4-one

C31H34F2N4O5 — CID 162109034

IUPACcarbon dioxide;3,4-difluoroaniline;N,1-dimethyl-4-oxo-2,3-dihydroquinoline-8-carboxamide;8-ethyl-1-methyl-2,3-dihydroquinolin-4-one
SMILESCCc1cccc2c1N(C)CCC2=O.CNC(=O)c1cccc2c1N(C)CCC2=O.Nc1ccc(F)c(F)c1.O=C=O
InChIInChI=1S/C12H14N2O2.C12H15NO.C6H5F2N.CO2/c1-13-12(16)9-5-3-4-8-10(15)6-7-14(2)11(8)9;1-3-9-5-4-6-10-11(14)7-8-13(2)12(9)10;7-5-2-1-4(9)3-6(5)8;2-1-3/h3-5H,6-7H2,1-2H3,(H,13,16);4-6H,3,7-8H2,1-2H3;1-3H,9H2;
InChIKeyZFWZSPGCMOAYJK-UHFFFAOYSA-N
MW580.63 g/mol
LogP4.30
Rot. Bonds2

About carbon dioxide;3,4-difluoroaniline;N,1-dimethyl-4-oxo-2,3-dihydroquinoline-8-carboxamide;8-ethyl-1-methyl-2,3-dihydroquinolin-4-one

carbon dioxide;3,4-difluoroaniline;N,1-dimethyl-4-oxo-2,3-dihydroquinoline-8-carboxamide;8-ethyl-1-methyl-2,3-dihydroquinolin-4-one (PubChem CID 162109034) has the molecular formula C31H34F2N4O5 and a molecular weight of 580.63 g/mol. Its IUPAC name is carbon dioxide;3,4-difluoroaniline;N,1-dimethyl-4-oxo-2,3-dihydroquinoline-8-carboxamide;8-ethyl-1-methyl-2,3-dihydroquinolin-4-one.

Molecular Properties

Compound Namecarbon dioxide;3,4-difluoroaniline;N,1-dimethyl-4-oxo-2,3-dihydroquinoline-8-carboxamide;8-ethyl-1-methyl-2,3-dihydroquinolin-4-one
PubChem CID162109034
Molecular FormulaC31H34F2N4O5
Molecular Weight580.63 g/mol
Exact Mass580.25
IUPAC Namecarbon dioxide;3,4-difluoroaniline;N,1-dimethyl-4-oxo-2,3-dihydroquinoline-8-carboxamide;8-ethyl-1-methyl-2,3-dihydroquinolin-4-one
SMILESCCc1cccc2c1N(C)CCC2=O.CNC(=O)c1cccc2c1N(C)CCC2=O.Nc1ccc(F)c(F)c1.O=C=O
InChIInChI=1S/C12H14N2O2.C12H15NO.C6H5F2N.CO2/c1-13-12(16)9-5-3-4-8-10(15)6-7-14(2)11(8)9;1-3-9-5-4-6-10-11(14)7-8-13(2)12(9)10;7-5-2-1-4(9)3-6(5)8;2-1-3/h3-5H,6-7H2,1-2H3,(H,13,16);4-6H,3,7-8H2,1-2H3;1-3H,9H2;
InChIKeyZFWZSPGCMOAYJK-UHFFFAOYSA-N
XLogP4.30
TPSA129.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.63
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze carbon dioxide;3,4-difluoroaniline;N,1-dimethyl-4-oxo-2,3-dihydroquinoline-8-carboxamide;8-ethyl-1-methyl-2,3-dihydroquinolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-methyl-4-oxo-2,3-dihydroquinoline-8-carboxylate
CID 134348471
4-amino-N-[(2-ethylphenyl)methyl]-2-fluorobenzamide
CID 64680864
N-methyl-1-oxo-2,3-dihydroindene-4-carboxamide
CID 130014945
carbon dioxide;4-ethyl-3-fluoroaniline
CID 158926193
1-(3,4-difluorobenzoyl)-8-methoxy-2,3-dihydroquinolin-4-one
CID 110406834
5-amino-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-fluorobenzamide
CID 115988870
5-amino-2-fluoro-N-[(2-methylphenyl)methyl]benzamide
CID 60904088
4-amino-N-(1,3-benzodioxol-4-ylmethyl)-2-fluorobenzamide
CID 107794291
5-amino-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-fluorobenzamide
CID 107162875
5-amino-N-methyl-2-(2-morpholin-4-ylethylamino)benzamide
CID 100655710
5-amino-2-(azepan-1-yl)-N-methylbenzamide
CID 100651466
5-amino-2-bromo-N-[(2-ethylphenyl)methyl]benzamide
CID 64682347

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;3,4-difluoroaniline;N,1-dimethyl-4-oxo-2,3-dihydroquinoline-8-carboxamide;8-ethyl-1-methyl-2,3-dihydroquinolin-4-one?
The IUPAC name of carbon dioxide;3,4-difluoroaniline;N,1-dimethyl-4-oxo-2,3-dihydroquinoline-8-carboxamide;8-ethyl-1-methyl-2,3-dihydroquinolin-4-one (CID 162109034) is carbon dioxide;3,4-difluoroaniline;N,1-dimethyl-4-oxo-2,3-dihydroquinoline-8-carboxamide;8-ethyl-1-methyl-2,3-dihydroquinolin-4-one.
What is the SMILES notation for carbon dioxide;3,4-difluoroaniline;N,1-dimethyl-4-oxo-2,3-dihydroquinoline-8-carboxamide;8-ethyl-1-methyl-2,3-dihydroquinolin-4-one?
The canonical SMILES for carbon dioxide;3,4-difluoroaniline;N,1-dimethyl-4-oxo-2,3-dihydroquinoline-8-carboxamide;8-ethyl-1-methyl-2,3-dihydroquinolin-4-one is CCc1cccc2c1N(C)CCC2=O.CNC(=O)c1cccc2c1N(C)CCC2=O.Nc1ccc(F)c(F)c1.O=C=O.
What is the InChIKey of carbon dioxide;3,4-difluoroaniline;N,1-dimethyl-4-oxo-2,3-dihydroquinoline-8-carboxamide;8-ethyl-1-methyl-2,3-dihydroquinolin-4-one?
The InChIKey is ZFWZSPGCMOAYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2.C12H15NO.C6H5F2N.CO2/c1-13-12(16)9-5-3-4-8-10(15)6-7-14(2)11(8)9;1-3-9-5-4-6-10-11(14)7-8-13(2)12(9)10;7-5-2-1-4(9)3-6(5)8;2-1-3/h3-5H,6-7H2,1-2H3,(H,13,16);4-6H,3,7-8H2,1-2H3;1-3H,9H2;.
What are the key properties of carbon dioxide;3,4-difluoroaniline;N,1-dimethyl-4-oxo-2,3-dihydroquinoline-8-carboxamide;8-ethyl-1-methyl-2,3-dihydroquinolin-4-one?
carbon dioxide;3,4-difluoroaniline;N,1-dimethyl-4-oxo-2,3-dihydroquinoline-8-carboxamide;8-ethyl-1-methyl-2,3-dihydroquinolin-4-one has a molecular weight of 580.63 g/mol, XLogP of 4.30, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;3,4-difluoroaniline;N,1-dimethyl-4-oxo-2,3-dihydroquinoline-8-carboxamide;8-ethyl-1-methyl-2,3-dihydroquinolin-4-one is sourced from PubChem (CID 162109034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).