1-(4-fluorophenyl)-7-methanimidoyl-4-(4-methylphenyl)spiro[3H-quinoxaline-2,1'-cyclobutane]-6-amine

C25H25FN4 — CID 178012054

IUPAC1-(4-fluorophenyl)-7-methanimidoyl-4-(4-methylphenyl)spiro[3H-quinoxaline-2,1'-cyclobutane]-6-amine
SMILES[H]/N=C/c1cc2c(cc1N)N(c1ccc(C)cc1)CC1(CCC1)N2c1ccc(F)cc1
InChIInChI=1S/C25H25FN4/c1-17-3-7-20(8-4-17)29-16-25(11-2-12-25)30(21-9-5-19(26)6-10-21)24-13-18(15-27)22(28)14-23(24)29/h3-10,13-15,27H,2,11-12,16,28H2,1H3/b27-15+
InChIKeyORUBPYMUJQTNLL-JFLMPSFJSA-N
MW400.50 g/mol
LogP5.93
Rot. Bonds3

About 1-(4-fluorophenyl)-7-methanimidoyl-4-(4-methylphenyl)spiro[3H-quinoxaline-2,1'-cyclobutane]-6-amine

1-(4-fluorophenyl)-7-methanimidoyl-4-(4-methylphenyl)spiro[3H-quinoxaline-2,1'-cyclobutane]-6-amine (PubChem CID 178012054) has the molecular formula C25H25FN4 and a molecular weight of 400.50 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-7-methanimidoyl-4-(4-methylphenyl)spiro[3H-quinoxaline-2,1'-cyclobutane]-6-amine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-7-methanimidoyl-4-(4-methylphenyl)spiro[3H-quinoxaline-2,1'-cyclobutane]-6-amine
PubChem CID178012054
Molecular FormulaC25H25FN4
Molecular Weight400.50 g/mol
Exact Mass400.21
IUPAC Name1-(4-fluorophenyl)-7-methanimidoyl-4-(4-methylphenyl)spiro[3H-quinoxaline-2,1'-cyclobutane]-6-amine
SMILES[H]/N=C/c1cc2c(cc1N)N(c1ccc(C)cc1)CC1(CCC1)N2c1ccc(F)cc1
InChIInChI=1S/C25H25FN4/c1-17-3-7-20(8-4-17)29-16-25(11-2-12-25)30(21-9-5-19(26)6-10-21)24-13-18(15-27)22(28)14-23(24)29/h3-10,13-15,27H,2,11-12,16,28H2,1H3/b27-15+
InChIKeyORUBPYMUJQTNLL-JFLMPSFJSA-N
XLogP5.93
TPSA56.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-(4-fluorophenyl)-7-methanimidoyl-4-(4-methylphenyl)spiro[3H-quinoxaline-2,1'-cyclobutane]-6-amine?
The IUPAC name of 1-(4-fluorophenyl)-7-methanimidoyl-4-(4-methylphenyl)spiro[3H-quinoxaline-2,1'-cyclobutane]-6-amine (CID 178012054) is 1-(4-fluorophenyl)-7-methanimidoyl-4-(4-methylphenyl)spiro[3H-quinoxaline-2,1'-cyclobutane]-6-amine.
What is the SMILES notation for 1-(4-fluorophenyl)-7-methanimidoyl-4-(4-methylphenyl)spiro[3H-quinoxaline-2,1'-cyclobutane]-6-amine?
The canonical SMILES for 1-(4-fluorophenyl)-7-methanimidoyl-4-(4-methylphenyl)spiro[3H-quinoxaline-2,1'-cyclobutane]-6-amine is [H]/N=C/c1cc2c(cc1N)N(c1ccc(C)cc1)CC1(CCC1)N2c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-7-methanimidoyl-4-(4-methylphenyl)spiro[3H-quinoxaline-2,1'-cyclobutane]-6-amine?
The InChIKey is ORUBPYMUJQTNLL-JFLMPSFJSA-N. The full InChI is InChI=1S/C25H25FN4/c1-17-3-7-20(8-4-17)29-16-25(11-2-12-25)30(21-9-5-19(26)6-10-21)24-13-18(15-27)22(28)14-23(24)29/h3-10,13-15,27H,2,11-12,16,28H2,1H3/b27-15+.
What are the key properties of 1-(4-fluorophenyl)-7-methanimidoyl-4-(4-methylphenyl)spiro[3H-quinoxaline-2,1'-cyclobutane]-6-amine?
1-(4-fluorophenyl)-7-methanimidoyl-4-(4-methylphenyl)spiro[3H-quinoxaline-2,1'-cyclobutane]-6-amine has a molecular weight of 400.50 g/mol, XLogP of 5.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-7-methanimidoyl-4-(4-methylphenyl)spiro[3H-quinoxaline-2,1'-cyclobutane]-6-amine is sourced from PubChem (CID 178012054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).