2-(4-fluorophenyl)-5,6-dimethyl-1-(4-nitrophenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline

C23H18FN3O2 — CID 3602773

IUPAC2-(4-fluorophenyl)-5,6-dimethyl-1-(4-nitrophenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline
SMILESCc1cc2c(cc1C)N1C(C(c3ccc(F)cc3)=N2)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H18FN3O2/c1-13-11-19-20(12-14(13)2)26-22(16-5-9-18(10-6-16)27(28)29)23(26)21(25-19)15-3-7-17(24)8-4-15/h3-12,22-23H,1-2H3
InChIKeyIDGDJCBNAVPLFE-UHFFFAOYSA-N
MW387.41 g/mol
LogP5.42
Rot. Bonds3

About 2-(4-fluorophenyl)-5,6-dimethyl-1-(4-nitrophenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline

2-(4-fluorophenyl)-5,6-dimethyl-1-(4-nitrophenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline (PubChem CID 3602773) has the molecular formula C23H18FN3O2 and a molecular weight of 387.41 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5,6-dimethyl-1-(4-nitrophenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5,6-dimethyl-1-(4-nitrophenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline
PubChem CID3602773
Molecular FormulaC23H18FN3O2
Molecular Weight387.41 g/mol
Exact Mass387.14
IUPAC Name2-(4-fluorophenyl)-5,6-dimethyl-1-(4-nitrophenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline
SMILESCc1cc2c(cc1C)N1C(C(c3ccc(F)cc3)=N2)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H18FN3O2/c1-13-11-19-20(12-14(13)2)26-22(16-5-9-18(10-6-16)27(28)29)23(26)21(25-19)15-3-7-17(24)8-4-15/h3-12,22-23H,1-2H3
InChIKeyIDGDJCBNAVPLFE-UHFFFAOYSA-N
XLogP5.42
TPSA58.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.41
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,1aR)-2-[4-(difluoromethoxy)phenyl]-5,6-dimethyl-1-(4-nitrophenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline
CID 27307962
5,6-dimethyl-1-(4-nitrophenyl)-2-(4-pentylphenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline
CID 19590346
1-(4-nitrophenyl)-5-phenyl-2-(4-phenylphenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline
CID 102275823
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CID 157351409
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CID 877364
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CID 21200948
3-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-1-(4-nitrophenyl)pyrazole-5-carboxamide
CID 42758410
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CID 139699338
(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole
CID 7154940
4-[(3S)-5-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-1-methylpyrazole
CID 51428308
(2S,5S)-2-methyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
CID 75539302
4-(4-fluorophenyl)-5-methyl-3-(4-nitrophenyl)-1,2-oxazole
CID 155538929

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5,6-dimethyl-1-(4-nitrophenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline?
The IUPAC name of 2-(4-fluorophenyl)-5,6-dimethyl-1-(4-nitrophenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline (CID 3602773) is 2-(4-fluorophenyl)-5,6-dimethyl-1-(4-nitrophenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline.
What is the SMILES notation for 2-(4-fluorophenyl)-5,6-dimethyl-1-(4-nitrophenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline?
The canonical SMILES for 2-(4-fluorophenyl)-5,6-dimethyl-1-(4-nitrophenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline is Cc1cc2c(cc1C)N1C(C(c3ccc(F)cc3)=N2)C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-fluorophenyl)-5,6-dimethyl-1-(4-nitrophenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline?
The InChIKey is IDGDJCBNAVPLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O2/c1-13-11-19-20(12-14(13)2)26-22(16-5-9-18(10-6-16)27(28)29)23(26)21(25-19)15-3-7-17(24)8-4-15/h3-12,22-23H,1-2H3.
What are the key properties of 2-(4-fluorophenyl)-5,6-dimethyl-1-(4-nitrophenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline?
2-(4-fluorophenyl)-5,6-dimethyl-1-(4-nitrophenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline has a molecular weight of 387.41 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5,6-dimethyl-1-(4-nitrophenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline is sourced from PubChem (CID 3602773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).