6-fluoro-8-methyl-4-[(4-nitrophenyl)methylamino]quinoline-3-carbonitrile

C18H13FN4O2 — CID 133319660

IUPAC6-fluoro-8-methyl-4-[(4-nitrophenyl)methylamino]quinoline-3-carbonitrile
SMILESCc1cc(F)cc2c(NCc3ccc([N+](=O)[O-])cc3)c(C#N)cnc12
InChIInChI=1S/C18H13FN4O2/c1-11-6-14(19)7-16-17(11)22-10-13(8-20)18(16)21-9-12-2-4-15(5-3-12)23(24)25/h2-7,10H,9H2,1H3,(H,21,22)
InChIKeyOKNXTHUZMPCNGF-UHFFFAOYSA-N
MW336.33 g/mol
LogP4.07
Rot. Bonds4

About 6-fluoro-8-methyl-4-[(4-nitrophenyl)methylamino]quinoline-3-carbonitrile

6-fluoro-8-methyl-4-[(4-nitrophenyl)methylamino]quinoline-3-carbonitrile (PubChem CID 133319660) has the molecular formula C18H13FN4O2 and a molecular weight of 336.33 g/mol. Its IUPAC name is 6-fluoro-8-methyl-4-[(4-nitrophenyl)methylamino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-fluoro-8-methyl-4-[(4-nitrophenyl)methylamino]quinoline-3-carbonitrile
PubChem CID133319660
Molecular FormulaC18H13FN4O2
Molecular Weight336.33 g/mol
Exact Mass336.10
IUPAC Name6-fluoro-8-methyl-4-[(4-nitrophenyl)methylamino]quinoline-3-carbonitrile
SMILESCc1cc(F)cc2c(NCc3ccc([N+](=O)[O-])cc3)c(C#N)cnc12
InChIInChI=1S/C18H13FN4O2/c1-11-6-14(19)7-16-17(11)22-10-13(8-20)18(16)21-9-12-2-4-15(5-3-12)23(24)25/h2-7,10H,9H2,1H3,(H,21,22)
InChIKeyOKNXTHUZMPCNGF-UHFFFAOYSA-N
XLogP4.07
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-fluoro-8-methyl-4-[(4-nitrophenyl)methylamino]quinoline-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,8-dimethyl-4-[(4-nitrophenyl)methylamino]quinoline-3-carbonitrile
CID 133319647
4-[[(3-cyano-6-fluoro-8-methylquinolin-4-yl)amino]methyl]-N-methylbenzenesulfonamide
CID 133310255
6-fluoro-4-(2-hydroxyethylamino)-8-methylquinoline-3-carbonitrile
CID 133381697
N-butan-2-yl-3-[[(3-cyano-6-fluoro-8-methylquinolin-4-yl)amino]methyl]benzamide
CID 133317900
6-fluoro-8-methyl-4-[(3-methyloxetan-3-yl)methylamino]quinoline-3-carbonitrile
CID 133352960
6-fluoro-4-[(2-hydroxy-2-phenylethyl)amino]-8-methylquinoline-3-carbonitrile
CID 166214969
6-fluoro-8-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile
CID 133449212
6-fluoro-8-methyl-4-[4-(1,2,4-triazol-4-yl)butylamino]quinoline-3-carbonitrile
CID 133325446
6-fluoro-8-methyl-4-(4-morpholin-4-ylbutylamino)quinoline-3-carbonitrile
CID 133317226
4-[[(3-cyano-6-fluoro-8-methylquinolin-4-yl)amino]methyl]oxane-4-carboxamide
CID 133430686
4-[(3-cyano-6-fluoro-8-methylquinolin-4-yl)amino]-N-cyclopropylbutanamide
CID 133317005
3-[[(3-cyano-6,8-dimethylquinolin-4-yl)amino]methyl]benzamide
CID 133310236

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-8-methyl-4-[(4-nitrophenyl)methylamino]quinoline-3-carbonitrile?
The IUPAC name of 6-fluoro-8-methyl-4-[(4-nitrophenyl)methylamino]quinoline-3-carbonitrile (CID 133319660) is 6-fluoro-8-methyl-4-[(4-nitrophenyl)methylamino]quinoline-3-carbonitrile.
What is the SMILES notation for 6-fluoro-8-methyl-4-[(4-nitrophenyl)methylamino]quinoline-3-carbonitrile?
The canonical SMILES for 6-fluoro-8-methyl-4-[(4-nitrophenyl)methylamino]quinoline-3-carbonitrile is Cc1cc(F)cc2c(NCc3ccc([N+](=O)[O-])cc3)c(C#N)cnc12.
What is the InChIKey of 6-fluoro-8-methyl-4-[(4-nitrophenyl)methylamino]quinoline-3-carbonitrile?
The InChIKey is OKNXTHUZMPCNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O2/c1-11-6-14(19)7-16-17(11)22-10-13(8-20)18(16)21-9-12-2-4-15(5-3-12)23(24)25/h2-7,10H,9H2,1H3,(H,21,22).
What are the key properties of 6-fluoro-8-methyl-4-[(4-nitrophenyl)methylamino]quinoline-3-carbonitrile?
6-fluoro-8-methyl-4-[(4-nitrophenyl)methylamino]quinoline-3-carbonitrile has a molecular weight of 336.33 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-8-methyl-4-[(4-nitrophenyl)methylamino]quinoline-3-carbonitrile is sourced from PubChem (CID 133319660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).