N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-(4-fluorophenyl)acetamide

C21H21FN2O2 — CID 137259785

IUPACN-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-(4-fluorophenyl)acetamide
SMILESCC(C)(C)C1=CC(=O)NC2=C/C(=N/C(=O)Cc3ccc(F)cc3)C=CC21
InChIInChI=1S/C21H21FN2O2/c1-21(2,3)17-12-20(26)24-18-11-15(8-9-16(17)18)23-19(25)10-13-4-6-14(22)7-5-13/h4-9,11-12,16H,10H2,1-3H3,(H,24,26)/b23-15+
InChIKeySNYPMKZSUKXPGB-HZHRSRAPSA-N
MW352.41 g/mol
LogP3.51
Rot. Bonds2

About N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-(4-fluorophenyl)acetamide

N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-(4-fluorophenyl)acetamide (PubChem CID 137259785) has the molecular formula C21H21FN2O2 and a molecular weight of 352.41 g/mol. Its IUPAC name is N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-(4-fluorophenyl)acetamide
PubChem CID137259785
Molecular FormulaC21H21FN2O2
Molecular Weight352.41 g/mol
Exact Mass352.16
IUPAC NameN-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-(4-fluorophenyl)acetamide
SMILESCC(C)(C)C1=CC(=O)NC2=C/C(=N/C(=O)Cc3ccc(F)cc3)C=CC21
InChIInChI=1S/C21H21FN2O2/c1-21(2,3)17-12-20(26)24-18-11-15(8-9-16(17)18)23-19(25)10-13-4-6-14(22)7-5-13/h4-9,11-12,16H,10H2,1-3H3,(H,24,26)/b23-15+
InChIKeySNYPMKZSUKXPGB-HZHRSRAPSA-N
XLogP3.51
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-(4-fluorophenyl)acetamide (CID 137259785) is N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-(4-fluorophenyl)acetamide is CC(C)(C)C1=CC(=O)NC2=C/C(=N/C(=O)Cc3ccc(F)cc3)C=CC21.
What is the InChIKey of N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-(4-fluorophenyl)acetamide?
The InChIKey is SNYPMKZSUKXPGB-HZHRSRAPSA-N. The full InChI is InChI=1S/C21H21FN2O2/c1-21(2,3)17-12-20(26)24-18-11-15(8-9-16(17)18)23-19(25)10-13-4-6-14(22)7-5-13/h4-9,11-12,16H,10H2,1-3H3,(H,24,26)/b23-15+.
What are the key properties of N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-(4-fluorophenyl)acetamide?
N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-(4-fluorophenyl)acetamide has a molecular weight of 352.41 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 137259785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).