4-[C-[6-[2-(4-fluorophenyl)ethyl]-7-methoxy-3-methylquinolin-4-yl]-N-methylcarbonimidoyl]benzonitrile

C28H24FN3O — CID 87524116

IUPAC4-[C-[6-[2-(4-fluorophenyl)ethyl]-7-methoxy-3-methylquinolin-4-yl]-N-methylcarbonimidoyl]benzonitrile
SMILESC/N=C(\c1ccc(C#N)cc1)c1c(C)cnc2cc(OC)c(CCc3ccc(F)cc3)cc12
InChIInChI=1S/C28H24FN3O/c1-18-17-32-25-15-26(33-3)22(11-4-19-7-12-23(29)13-8-19)14-24(25)27(18)28(31-2)21-9-5-20(16-30)6-10-21/h5-10,12-15,17H,4,11H2,1-3H3/b31-28+
InChIKeyVTIHXAUBRCQTQT-CCFHIKDMSA-N
MW437.52 g/mol
LogP5.82
Rot. Bonds6

About 4-[C-[6-[2-(4-fluorophenyl)ethyl]-7-methoxy-3-methylquinolin-4-yl]-N-methylcarbonimidoyl]benzonitrile

4-[C-[6-[2-(4-fluorophenyl)ethyl]-7-methoxy-3-methylquinolin-4-yl]-N-methylcarbonimidoyl]benzonitrile (PubChem CID 87524116) has the molecular formula C28H24FN3O and a molecular weight of 437.52 g/mol. Its IUPAC name is 4-[C-[6-[2-(4-fluorophenyl)ethyl]-7-methoxy-3-methylquinolin-4-yl]-N-methylcarbonimidoyl]benzonitrile.

Molecular Properties

Compound Name4-[C-[6-[2-(4-fluorophenyl)ethyl]-7-methoxy-3-methylquinolin-4-yl]-N-methylcarbonimidoyl]benzonitrile
PubChem CID87524116
Molecular FormulaC28H24FN3O
Molecular Weight437.52 g/mol
Exact Mass437.19
IUPAC Name4-[C-[6-[2-(4-fluorophenyl)ethyl]-7-methoxy-3-methylquinolin-4-yl]-N-methylcarbonimidoyl]benzonitrile
SMILESC/N=C(\c1ccc(C#N)cc1)c1c(C)cnc2cc(OC)c(CCc3ccc(F)cc3)cc12
InChIInChI=1S/C28H24FN3O/c1-18-17-32-25-15-26(33-3)22(11-4-19-7-12-23(29)13-8-19)14-24(25)27(18)28(31-2)21-9-5-20(16-30)6-10-21/h5-10,12-15,17H,4,11H2,1-3H3/b31-28+
InChIKeyVTIHXAUBRCQTQT-CCFHIKDMSA-N
XLogP5.82
TPSA58.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.52
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-[C-[6-[2-(4-fluorophenyl)ethyl]-7-methoxy-3-methylquinolin-4-yl]-N-methylcarbonimidoyl]benzonitrile?
The IUPAC name of 4-[C-[6-[2-(4-fluorophenyl)ethyl]-7-methoxy-3-methylquinolin-4-yl]-N-methylcarbonimidoyl]benzonitrile (CID 87524116) is 4-[C-[6-[2-(4-fluorophenyl)ethyl]-7-methoxy-3-methylquinolin-4-yl]-N-methylcarbonimidoyl]benzonitrile.
What is the SMILES notation for 4-[C-[6-[2-(4-fluorophenyl)ethyl]-7-methoxy-3-methylquinolin-4-yl]-N-methylcarbonimidoyl]benzonitrile?
The canonical SMILES for 4-[C-[6-[2-(4-fluorophenyl)ethyl]-7-methoxy-3-methylquinolin-4-yl]-N-methylcarbonimidoyl]benzonitrile is C/N=C(\c1ccc(C#N)cc1)c1c(C)cnc2cc(OC)c(CCc3ccc(F)cc3)cc12.
What is the InChIKey of 4-[C-[6-[2-(4-fluorophenyl)ethyl]-7-methoxy-3-methylquinolin-4-yl]-N-methylcarbonimidoyl]benzonitrile?
The InChIKey is VTIHXAUBRCQTQT-CCFHIKDMSA-N. The full InChI is InChI=1S/C28H24FN3O/c1-18-17-32-25-15-26(33-3)22(11-4-19-7-12-23(29)13-8-19)14-24(25)27(18)28(31-2)21-9-5-20(16-30)6-10-21/h5-10,12-15,17H,4,11H2,1-3H3/b31-28+.
What are the key properties of 4-[C-[6-[2-(4-fluorophenyl)ethyl]-7-methoxy-3-methylquinolin-4-yl]-N-methylcarbonimidoyl]benzonitrile?
4-[C-[6-[2-(4-fluorophenyl)ethyl]-7-methoxy-3-methylquinolin-4-yl]-N-methylcarbonimidoyl]benzonitrile has a molecular weight of 437.52 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[C-[6-[2-(4-fluorophenyl)ethyl]-7-methoxy-3-methylquinolin-4-yl]-N-methylcarbonimidoyl]benzonitrile is sourced from PubChem (CID 87524116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).