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

C24H23FN4O2 — CID 178012169

IUPAC4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-2,2-dimethyl-3H-quinoxalin-1-yl]benzoic acid
SMILES[H]/N=C/c1cc2c(cc1N)N(c1ccc(C(=O)O)cc1)C(C)(C)CN2c1ccc(F)cc1
InChIInChI=1S/C24H23FN4O2/c1-24(2)14-28(18-9-5-17(25)6-10-18)21-11-16(13-26)20(27)12-22(21)29(24)19-7-3-15(4-8-19)23(30)31/h3-13,26H,14,27H2,1-2H3,(H,30,31)/b26-13+
InChIKeyBFIQJMWTMQMQKL-LGJNPRDNSA-N
MW418.47 g/mol
LogP5.17
Rot. Bonds4

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

4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-2,2-dimethyl-3H-quinoxalin-1-yl]benzoic acid (PubChem CID 178012169) has the molecular formula C24H23FN4O2 and a molecular weight of 418.47 g/mol. Its IUPAC name is 4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-2,2-dimethyl-3H-quinoxalin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-2,2-dimethyl-3H-quinoxalin-1-yl]benzoic acid
PubChem CID178012169
Molecular FormulaC24H23FN4O2
Molecular Weight418.47 g/mol
Exact Mass418.18
IUPAC Name4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-2,2-dimethyl-3H-quinoxalin-1-yl]benzoic acid
SMILES[H]/N=C/c1cc2c(cc1N)N(c1ccc(C(=O)O)cc1)C(C)(C)CN2c1ccc(F)cc1
InChIInChI=1S/C24H23FN4O2/c1-24(2)14-28(18-9-5-17(25)6-10-18)21-11-16(13-26)20(27)12-22(21)29(24)19-7-3-15(4-8-19)23(30)31/h3-13,26H,14,27H2,1-2H3,(H,30,31)/b26-13+
InChIKeyBFIQJMWTMQMQKL-LGJNPRDNSA-N
XLogP5.17
TPSA93.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.47
LogP ≤ 55.17
H-Bond Donors ≤ 53
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-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-3,3-dimethyl-2H-quinoxalin-1-yl]benzonitrile
CID 178012041
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
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-[(6R)-5-(4-fluorophenyl)-6-(hydroxymethyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid
CID 178012065
4-[5-(4-fluorophenyl)spiro[1,7-dihydropyrazolo[4,3-g]quinoxaline-6,1'-cyclopentane]-8-yl]benzoic acid
CID 178012108
4-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid
CID 178012072
4-[5-amino-1-(4-fluorocyclohexa-2,4-dien-1-yl)-2-(1-hydroxy-2-methylpropan-2-yl)-6-methanimidoylindol-3-yl]benzoic acid
CID 155734653
4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-propan-2-ylquinolin-2-yl]benzamide
CID 166783153
4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-propan-2-ylquinolin-2-yl]-3-methoxybenzoic acid
CID 166783450

Frequently Asked Questions

What is the IUPAC name of 4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-2,2-dimethyl-3H-quinoxalin-1-yl]benzoic acid?
The IUPAC name of 4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-2,2-dimethyl-3H-quinoxalin-1-yl]benzoic acid (CID 178012169) is 4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-2,2-dimethyl-3H-quinoxalin-1-yl]benzoic acid.
What is the SMILES notation for 4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-2,2-dimethyl-3H-quinoxalin-1-yl]benzoic acid?
The canonical SMILES for 4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-2,2-dimethyl-3H-quinoxalin-1-yl]benzoic acid is [H]/N=C/c1cc2c(cc1N)N(c1ccc(C(=O)O)cc1)C(C)(C)CN2c1ccc(F)cc1.
What is the InChIKey of 4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-2,2-dimethyl-3H-quinoxalin-1-yl]benzoic acid?
The InChIKey is BFIQJMWTMQMQKL-LGJNPRDNSA-N. The full InChI is InChI=1S/C24H23FN4O2/c1-24(2)14-28(18-9-5-17(25)6-10-18)21-11-16(13-26)20(27)12-22(21)29(24)19-7-3-15(4-8-19)23(30)31/h3-13,26H,14,27H2,1-2H3,(H,30,31)/b26-13+.
What are the key properties of 4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-2,2-dimethyl-3H-quinoxalin-1-yl]benzoic acid?
4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-2,2-dimethyl-3H-quinoxalin-1-yl]benzoic acid has a molecular weight of 418.47 g/mol, XLogP of 5.17, 4 rotatable bonds, 3 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-2,2-dimethyl-3H-quinoxalin-1-yl]benzoic acid is sourced from PubChem (CID 178012169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).