3-fluoro-N-[(Z)-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide

C21H24FN3O — CID 99885482

IUPAC3-fluoro-N-[(Z)-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide
SMILESC[C@H]1CC(C)(C)N(C)c2ccc(/C=N\NC(=O)c3cccc(F)c3)cc21
InChIInChI=1S/C21H24FN3O/c1-14-12-21(2,3)25(4)19-9-8-15(10-18(14)19)13-23-24-20(26)16-6-5-7-17(22)11-16/h5-11,13-14H,12H2,1-4H3,(H,24,26)/b23-13-/t14-/m0/s1
InChIKeyGXNAVPFAHFDVJV-LTOJSDLTSA-N
MW353.44 g/mol
LogP4.31
Rot. Bonds3

About 3-fluoro-N-[(Z)-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide

3-fluoro-N-[(Z)-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide (PubChem CID 99885482) has the molecular formula C21H24FN3O and a molecular weight of 353.44 g/mol. Its IUPAC name is 3-fluoro-N-[(Z)-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[(Z)-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide
PubChem CID99885482
Molecular FormulaC21H24FN3O
Molecular Weight353.44 g/mol
Exact Mass353.19
IUPAC Name3-fluoro-N-[(Z)-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide
SMILESC[C@H]1CC(C)(C)N(C)c2ccc(/C=N\NC(=O)c3cccc(F)c3)cc21
InChIInChI=1S/C21H24FN3O/c1-14-12-21(2,3)25(4)19-9-8-15(10-18(14)19)13-23-24-20(26)16-6-5-7-17(22)11-16/h5-11,13-14H,12H2,1-4H3,(H,24,26)/b23-13-/t14-/m0/s1
InChIKeyGXNAVPFAHFDVJV-LTOJSDLTSA-N
XLogP4.31
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-fluoro-N-[(Z)-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide with MolForge

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Related Compounds

4-fluoro-N-[(Z)-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide
CID 99885492
3-pyrrol-1-yl-N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 50858309
3-nitro-N-[(Z)-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide
CID 99885510
N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]naphthalene-2-carboxamide
CID 133170197
4-methyl-N-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 50858351
4-chloro-N-[(Z)-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide
CID 99885631
4-chloro-N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 133170286
3,5-dibromo-4-hydroxy-N-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 50858239
N-[(Z)-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]acetamide
CID 99885591
N-[(Z)-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]pyridine-2-carboxamide
CID 99885543
3-bromo-N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 133170363
3-(trifluoromethyl)-N-[(E)-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 133170492

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(Z)-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide?
The IUPAC name of 3-fluoro-N-[(Z)-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide (CID 99885482) is 3-fluoro-N-[(Z)-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide.
What is the SMILES notation for 3-fluoro-N-[(Z)-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide?
The canonical SMILES for 3-fluoro-N-[(Z)-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide is C[C@H]1CC(C)(C)N(C)c2ccc(/C=N\NC(=O)c3cccc(F)c3)cc21.
What is the InChIKey of 3-fluoro-N-[(Z)-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide?
The InChIKey is GXNAVPFAHFDVJV-LTOJSDLTSA-N. The full InChI is InChI=1S/C21H24FN3O/c1-14-12-21(2,3)25(4)19-9-8-15(10-18(14)19)13-23-24-20(26)16-6-5-7-17(22)11-16/h5-11,13-14H,12H2,1-4H3,(H,24,26)/b23-13-/t14-/m0/s1.
What are the key properties of 3-fluoro-N-[(Z)-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide?
3-fluoro-N-[(Z)-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide has a molecular weight of 353.44 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(Z)-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide is sourced from PubChem (CID 99885482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).