3-(3-aminophenyl)-2-(3-ethyl-6-fluoro-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile

C21H20FN3O — CID 89045459

IUPAC3-(3-aminophenyl)-2-(3-ethyl-6-fluoro-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile
SMILESCCc1cc2cc(F)c(C(C)(C#N)Cc3cccc(N)c3)cc2[nH]c1=O
InChIInChI=1S/C21H20FN3O/c1-3-14-8-15-9-18(22)17(10-19(15)25-20(14)26)21(2,12-23)11-13-5-4-6-16(24)7-13/h4-10H,3,11,24H2,1-2H3,(H,25,26)
InChIKeyMTCFYXSQRUPJJB-UHFFFAOYSA-N
MW349.41 g/mol
LogP3.84
Rot. Bonds4

About 3-(3-aminophenyl)-2-(3-ethyl-6-fluoro-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile

3-(3-aminophenyl)-2-(3-ethyl-6-fluoro-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile (PubChem CID 89045459) has the molecular formula C21H20FN3O and a molecular weight of 349.41 g/mol. Its IUPAC name is 3-(3-aminophenyl)-2-(3-ethyl-6-fluoro-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(3-aminophenyl)-2-(3-ethyl-6-fluoro-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile
PubChem CID89045459
Molecular FormulaC21H20FN3O
Molecular Weight349.41 g/mol
Exact Mass349.16
IUPAC Name3-(3-aminophenyl)-2-(3-ethyl-6-fluoro-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile
SMILESCCc1cc2cc(F)c(C(C)(C#N)Cc3cccc(N)c3)cc2[nH]c1=O
InChIInChI=1S/C21H20FN3O/c1-3-14-8-15-9-18(22)17(10-19(15)25-20(14)26)21(2,12-23)11-13-5-4-6-16(24)7-13/h4-10H,3,11,24H2,1-2H3,(H,25,26)
InChIKeyMTCFYXSQRUPJJB-UHFFFAOYSA-N
XLogP3.84
TPSA82.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)-2-(3-ethyl-6-fluoro-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile?
The IUPAC name of 3-(3-aminophenyl)-2-(3-ethyl-6-fluoro-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile (CID 89045459) is 3-(3-aminophenyl)-2-(3-ethyl-6-fluoro-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile.
What is the SMILES notation for 3-(3-aminophenyl)-2-(3-ethyl-6-fluoro-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile?
The canonical SMILES for 3-(3-aminophenyl)-2-(3-ethyl-6-fluoro-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile is CCc1cc2cc(F)c(C(C)(C#N)Cc3cccc(N)c3)cc2[nH]c1=O.
What is the InChIKey of 3-(3-aminophenyl)-2-(3-ethyl-6-fluoro-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile?
The InChIKey is MTCFYXSQRUPJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O/c1-3-14-8-15-9-18(22)17(10-19(15)25-20(14)26)21(2,12-23)11-13-5-4-6-16(24)7-13/h4-10H,3,11,24H2,1-2H3,(H,25,26).
What are the key properties of 3-(3-aminophenyl)-2-(3-ethyl-6-fluoro-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile?
3-(3-aminophenyl)-2-(3-ethyl-6-fluoro-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile has a molecular weight of 349.41 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)-2-(3-ethyl-6-fluoro-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile is sourced from PubChem (CID 89045459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).