ethanol;1-ethyl-3-[(2-fluoroethylamino)methyl]-2-oxoquinoline-7-carbonitrile

C17H22FN3O2 — CID 143687911

IUPACethanol;1-ethyl-3-[(2-fluoroethylamino)methyl]-2-oxoquinoline-7-carbonitrile
SMILESCCO.CCn1c(=O)c(CNCCF)cc2ccc(C#N)cc21
InChIInChI=1S/C15H16FN3O.C2H6O/c1-2-19-14-7-11(9-17)3-4-12(14)8-13(15(19)20)10-18-6-5-16;1-2-3/h3-4,7-8,18H,2,5-6,10H2,1H3;3H,2H2,1H3
InChIKeySWHSYJUDQOGKPT-UHFFFAOYSA-N
MW319.38 g/mol
LogP1.95
Rot. Bonds5

About ethanol;1-ethyl-3-[(2-fluoroethylamino)methyl]-2-oxoquinoline-7-carbonitrile

ethanol;1-ethyl-3-[(2-fluoroethylamino)methyl]-2-oxoquinoline-7-carbonitrile (PubChem CID 143687911) has the molecular formula C17H22FN3O2 and a molecular weight of 319.38 g/mol. Its IUPAC name is ethanol;1-ethyl-3-[(2-fluoroethylamino)methyl]-2-oxoquinoline-7-carbonitrile.

Molecular Properties

Compound Nameethanol;1-ethyl-3-[(2-fluoroethylamino)methyl]-2-oxoquinoline-7-carbonitrile
PubChem CID143687911
Molecular FormulaC17H22FN3O2
Molecular Weight319.38 g/mol
Exact Mass319.17
IUPAC Nameethanol;1-ethyl-3-[(2-fluoroethylamino)methyl]-2-oxoquinoline-7-carbonitrile
SMILESCCO.CCn1c(=O)c(CNCCF)cc2ccc(C#N)cc21
InChIInChI=1S/C15H16FN3O.C2H6O/c1-2-19-14-7-11(9-17)3-4-12(14)8-13(15(19)20)10-18-6-5-16;1-2-3/h3-4,7-8,18H,2,5-6,10H2,1H3;3H,2H2,1H3
InChIKeySWHSYJUDQOGKPT-UHFFFAOYSA-N
XLogP1.95
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-anilino-1-ethyl-3-[(2-fluoroethylamino)methyl]quinolin-2-one
CID 143687954
methyl 6-cyano-1-ethylindole-2-carboxylate
CID 45095679
(2S)-2-[[7-cyano-1-(2-ethoxyethyl)-2-oxoquinolin-3-yl]methylamino]propanamide
CID 143688133
ethyl 6-cyano-1-(2-fluoroethyl)indole-2-carboxylate
CID 142633823
ethanol;1-ethylindole-6-carbonitrile
CID 143239367
N-[(6-cyano-1-ethylbenzimidazol-2-yl)methyl]acetamide
CID 139469862
4-[(2-aminoethylamino)methyl]-3-fluorobenzonitrile
CID 62140338
1-ethyl-2-formylindole-5-carbonitrile
CID 139469663
2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]-4-methylpyrrolidine-1-carboxylic acid
CID 21251413
3-chloro-4-[(3-hydroxypentylamino)methyl]benzonitrile
CID 102665127
4-[(2-aminoethylamino)methyl]-3-methylbenzonitrile
CID 114480201
2-(6-cyano-2-oxoquinolin-1-yl)acetic acid
CID 68786009

Frequently Asked Questions

What is the IUPAC name of ethanol;1-ethyl-3-[(2-fluoroethylamino)methyl]-2-oxoquinoline-7-carbonitrile?
The IUPAC name of ethanol;1-ethyl-3-[(2-fluoroethylamino)methyl]-2-oxoquinoline-7-carbonitrile (CID 143687911) is ethanol;1-ethyl-3-[(2-fluoroethylamino)methyl]-2-oxoquinoline-7-carbonitrile.
What is the SMILES notation for ethanol;1-ethyl-3-[(2-fluoroethylamino)methyl]-2-oxoquinoline-7-carbonitrile?
The canonical SMILES for ethanol;1-ethyl-3-[(2-fluoroethylamino)methyl]-2-oxoquinoline-7-carbonitrile is CCO.CCn1c(=O)c(CNCCF)cc2ccc(C#N)cc21.
What is the InChIKey of ethanol;1-ethyl-3-[(2-fluoroethylamino)methyl]-2-oxoquinoline-7-carbonitrile?
The InChIKey is SWHSYJUDQOGKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O.C2H6O/c1-2-19-14-7-11(9-17)3-4-12(14)8-13(15(19)20)10-18-6-5-16;1-2-3/h3-4,7-8,18H,2,5-6,10H2,1H3;3H,2H2,1H3.
What are the key properties of ethanol;1-ethyl-3-[(2-fluoroethylamino)methyl]-2-oxoquinoline-7-carbonitrile?
ethanol;1-ethyl-3-[(2-fluoroethylamino)methyl]-2-oxoquinoline-7-carbonitrile has a molecular weight of 319.38 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;1-ethyl-3-[(2-fluoroethylamino)methyl]-2-oxoquinoline-7-carbonitrile is sourced from PubChem (CID 143687911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).