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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Related Compounds

4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-2,2-dimethyl-3H-quinoxalin-1-yl]benzoic acid
CID 178012169
1-(4-fluorophenyl)-7-methanimidoyl-4-(4-methylphenyl)spiro[3H-quinoxaline-2,1'-cyclobutane]-6-amine
CID 178012054
1-(4-fluorophenyl)-7-methanimidoyl-4-(4-methylphenyl)spiro[3H-quinoxaline-2,3'-oxolane]-6-amine
CID 178011962
4-[7-amino-6-methanimidoyl-3,3-dimethyl-4-(2-methyl-4-pyridinyl)-2H-quinoxalin-1-yl]benzoic acid
CID 178011972
4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-oxo-2H-quinoxalin-1-yl]benzoic acid
CID 178011975
4-[7-amino-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3-dimethyl-6-[(Z)-prop-1-enyl]-2H-quinoxalin-1-yl]benzoic acid
CID 178012014
4-amino-5-methanimidoyl-2-propan-2-ylbenzonitrile
CID 171644814
4-(1,4-diazaspiro[5.5]undecan-1-yl)-2-methanimidoylaniline
CID 143847617
4-(3,3-difluoroazetidin-1-yl)benzonitrile
CID 105447827
2-amino-3-[1-(4-fluorophenyl)ethyl]benzimidazole-5-carbonitrile
CID 104714906
4-fluorobenzonitrile;4-piperidin-1-ylbenzonitrile
CID 158355573
3-chloro-4-methanimidoylbenzonitrile
CID 144680291

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).