1-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-N-(3-nitrophenyl)methanimine

C20H22FN3O2 — CID 50859450

IUPAC1-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-N-(3-nitrophenyl)methanimine
SMILESCC1CC(C)(C)N(C)c2cc(F)c(/C=N/c3cccc([N+](=O)[O-])c3)cc21
InChIInChI=1S/C20H22FN3O2/c1-13-11-20(2,3)23(4)19-10-18(21)14(8-17(13)19)12-22-15-6-5-7-16(9-15)24(25)26/h5-10,12-13H,11H2,1-4H3/b22-12+
InChIKeyZDRYHMPJRLJFRP-WSDLNYQXSA-N
MW355.41 g/mol
LogP5.21
Rot. Bonds3

About 1-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-N-(3-nitrophenyl)methanimine

1-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-N-(3-nitrophenyl)methanimine (PubChem CID 50859450) has the molecular formula C20H22FN3O2 and a molecular weight of 355.41 g/mol. Its IUPAC name is 1-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-N-(3-nitrophenyl)methanimine.

Molecular Properties

Compound Name1-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-N-(3-nitrophenyl)methanimine
PubChem CID50859450
Molecular FormulaC20H22FN3O2
Molecular Weight355.41 g/mol
Exact Mass355.17
IUPAC Name1-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-N-(3-nitrophenyl)methanimine
SMILESCC1CC(C)(C)N(C)c2cc(F)c(/C=N/c3cccc([N+](=O)[O-])c3)cc21
InChIInChI=1S/C20H22FN3O2/c1-13-11-20(2,3)23(4)19-10-18(21)14(8-17(13)19)12-22-15-6-5-7-16(9-15)24(25)26/h5-10,12-13H,11H2,1-4H3/b22-12+
InChIKeyZDRYHMPJRLJFRP-WSDLNYQXSA-N
XLogP5.21
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.41
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-N-(3-nitrophenyl)methanimine?
The IUPAC name of 1-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-N-(3-nitrophenyl)methanimine (CID 50859450) is 1-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-N-(3-nitrophenyl)methanimine.
What is the SMILES notation for 1-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-N-(3-nitrophenyl)methanimine?
The canonical SMILES for 1-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-N-(3-nitrophenyl)methanimine is CC1CC(C)(C)N(C)c2cc(F)c(/C=N/c3cccc([N+](=O)[O-])c3)cc21.
What is the InChIKey of 1-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-N-(3-nitrophenyl)methanimine?
The InChIKey is ZDRYHMPJRLJFRP-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H22FN3O2/c1-13-11-20(2,3)23(4)19-10-18(21)14(8-17(13)19)12-22-15-6-5-7-16(9-15)24(25)26/h5-10,12-13H,11H2,1-4H3/b22-12+.
What are the key properties of 1-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-N-(3-nitrophenyl)methanimine?
1-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-N-(3-nitrophenyl)methanimine has a molecular weight of 355.41 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-N-(3-nitrophenyl)methanimine is sourced from PubChem (CID 50859450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).