4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3,3-dimethyl-2H-quinoxalin-1-yl]benzonitrile

C24H22FN5 — CID 178012041

IUPAC4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3,3-dimethyl-2H-quinoxalin-1-yl]benzonitrile
SMILES[H]/N=C/c1cc2c(cc1N)N(c1ccc(C#N)cc1)CC(C)(C)N2c1ccc(F)cc1
InChIInChI=1S/C24H22FN5/c1-24(2)15-29(19-7-3-16(13-26)4-8-19)22-12-21(28)17(14-27)11-23(22)30(24)20-9-5-18(25)6-10-20/h3-12,14,27H,15,28H2,1-2H3/b27-14+
InChIKeyLWALVZGJPYSGJX-MZJWZYIUSA-N
MW399.47 g/mol
LogP5.35
Rot. Bonds3

About 4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3,3-dimethyl-2H-quinoxalin-1-yl]benzonitrile

4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3,3-dimethyl-2H-quinoxalin-1-yl]benzonitrile (PubChem CID 178012041) has the molecular formula C24H22FN5 and a molecular weight of 399.47 g/mol. Its IUPAC name is 4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3,3-dimethyl-2H-quinoxalin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3,3-dimethyl-2H-quinoxalin-1-yl]benzonitrile
PubChem CID178012041
Molecular FormulaC24H22FN5
Molecular Weight399.47 g/mol
Exact Mass399.19
IUPAC Name4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3,3-dimethyl-2H-quinoxalin-1-yl]benzonitrile
SMILES[H]/N=C/c1cc2c(cc1N)N(c1ccc(C#N)cc1)CC(C)(C)N2c1ccc(F)cc1
InChIInChI=1S/C24H22FN5/c1-24(2)15-29(19-7-3-16(13-26)4-8-19)22-12-21(28)17(14-27)11-23(22)30(24)20-9-5-18(25)6-10-20/h3-12,14,27H,15,28H2,1-2H3/b27-14+
InChIKeyLWALVZGJPYSGJX-MZJWZYIUSA-N
XLogP5.35
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.47
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3,3-dimethyl-2H-quinoxalin-1-yl]benzonitrile?
The IUPAC name of 4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3,3-dimethyl-2H-quinoxalin-1-yl]benzonitrile (CID 178012041) is 4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3,3-dimethyl-2H-quinoxalin-1-yl]benzonitrile.
What is the SMILES notation for 4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3,3-dimethyl-2H-quinoxalin-1-yl]benzonitrile?
The canonical SMILES for 4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3,3-dimethyl-2H-quinoxalin-1-yl]benzonitrile is [H]/N=C/c1cc2c(cc1N)N(c1ccc(C#N)cc1)CC(C)(C)N2c1ccc(F)cc1.
What is the InChIKey of 4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3,3-dimethyl-2H-quinoxalin-1-yl]benzonitrile?
The InChIKey is LWALVZGJPYSGJX-MZJWZYIUSA-N. The full InChI is InChI=1S/C24H22FN5/c1-24(2)15-29(19-7-3-16(13-26)4-8-19)22-12-21(28)17(14-27)11-23(22)30(24)20-9-5-18(25)6-10-20/h3-12,14,27H,15,28H2,1-2H3/b27-14+.
What are the key properties of 4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3,3-dimethyl-2H-quinoxalin-1-yl]benzonitrile?
4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3,3-dimethyl-2H-quinoxalin-1-yl]benzonitrile has a molecular weight of 399.47 g/mol, XLogP of 5.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3,3-dimethyl-2H-quinoxalin-1-yl]benzonitrile is sourced from PubChem (CID 178012041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).