N-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-fluorobenzamide

C18H15FN2O2 — CID 137259535

IUPACN-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-fluorobenzamide
SMILESCC1=C(C)C2C=C/C(=N\C(=O)c3ccccc3F)C=C2NC1=O
InChIInChI=1S/C18H15FN2O2/c1-10-11(2)17(22)21-16-9-12(7-8-13(10)16)20-18(23)14-5-3-4-6-15(14)19/h3-9,13H,1-2H3,(H,21,22)/b20-12+
InChIKeyYTXOLUHVOJSGTK-UDWIEESQSA-N
MW310.33 g/mol
LogP2.94
Rot. Bonds1

About N-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-fluorobenzamide

N-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-fluorobenzamide (PubChem CID 137259535) has the molecular formula C18H15FN2O2 and a molecular weight of 310.33 g/mol. Its IUPAC name is N-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-fluorobenzamide.

Molecular Properties

Compound NameN-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-fluorobenzamide
PubChem CID137259535
Molecular FormulaC18H15FN2O2
Molecular Weight310.33 g/mol
Exact Mass310.11
IUPAC NameN-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-fluorobenzamide
SMILESCC1=C(C)C2C=C/C(=N\C(=O)c3ccccc3F)C=C2NC1=O
InChIInChI=1S/C18H15FN2O2/c1-10-11(2)17(22)21-16-9-12(7-8-13(10)16)20-18(23)14-5-3-4-6-15(14)19/h3-9,13H,1-2H3,(H,21,22)/b20-12+
InChIKeyYTXOLUHVOJSGTK-UDWIEESQSA-N
XLogP2.94
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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US20240287022, Example 167
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CID 9964940
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CID 59156534

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-fluorobenzamide?
The IUPAC name of N-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-fluorobenzamide (CID 137259535) is N-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-fluorobenzamide.
What is the SMILES notation for N-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-fluorobenzamide?
The canonical SMILES for N-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-fluorobenzamide is CC1=C(C)C2C=C/C(=N\C(=O)c3ccccc3F)C=C2NC1=O.
What is the InChIKey of N-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-fluorobenzamide?
The InChIKey is YTXOLUHVOJSGTK-UDWIEESQSA-N. The full InChI is InChI=1S/C18H15FN2O2/c1-10-11(2)17(22)21-16-9-12(7-8-13(10)16)20-18(23)14-5-3-4-6-15(14)19/h3-9,13H,1-2H3,(H,21,22)/b20-12+.
What are the key properties of N-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-fluorobenzamide?
N-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-fluorobenzamide has a molecular weight of 310.33 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-fluorobenzamide is sourced from PubChem (CID 137259535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).