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

C25H25FN4O — CID 178011962

IUPAC1-(4-fluorophenyl)-7-methanimidoyl-4-(4-methylphenyl)spiro[3H-quinoxaline-2,3'-oxolane]-6-amine
SMILES[H]/N=C/c1cc2c(cc1N)N(c1ccc(C)cc1)CC1(CCOC1)N2c1ccc(F)cc1
InChIInChI=1S/C25H25FN4O/c1-17-2-6-20(7-3-17)29-15-25(10-11-31-16-25)30(21-8-4-19(26)5-9-21)24-12-18(14-27)22(28)13-23(24)29/h2-9,12-14,27H,10-11,15-16,28H2,1H3/b27-14+
InChIKeyDYSWUZWAZBLCMM-MZJWZYIUSA-N
MW416.50 g/mol
LogP5.16
Rot. Bonds3

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

1-(4-fluorophenyl)-7-methanimidoyl-4-(4-methylphenyl)spiro[3H-quinoxaline-2,3'-oxolane]-6-amine (PubChem CID 178011962) has the molecular formula C25H25FN4O and a molecular weight of 416.50 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-7-methanimidoyl-4-(4-methylphenyl)spiro[3H-quinoxaline-2,3'-oxolane]-6-amine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-7-methanimidoyl-4-(4-methylphenyl)spiro[3H-quinoxaline-2,3'-oxolane]-6-amine
PubChem CID178011962
Molecular FormulaC25H25FN4O
Molecular Weight416.50 g/mol
Exact Mass416.20
IUPAC Name1-(4-fluorophenyl)-7-methanimidoyl-4-(4-methylphenyl)spiro[3H-quinoxaline-2,3'-oxolane]-6-amine
SMILES[H]/N=C/c1cc2c(cc1N)N(c1ccc(C)cc1)CC1(CCOC1)N2c1ccc(F)cc1
InChIInChI=1S/C25H25FN4O/c1-17-2-6-20(7-3-17)29-15-25(10-11-31-16-25)30(21-8-4-19(26)5-9-21)24-12-18(14-27)22(28)13-23(24)29/h2-9,12-14,27H,10-11,15-16,28H2,1H3/b27-14+
InChIKeyDYSWUZWAZBLCMM-MZJWZYIUSA-N
XLogP5.16
TPSA65.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 55.16
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

1-(4-fluorophenyl)-7-methanimidoyl-4-(4-methylphenyl)spiro[3H-quinoxaline-2,1'-cyclobutane]-6-amine
CID 178012054
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-2,2-dimethyl-3H-quinoxalin-1-yl]benzoic acid
CID 178012169
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-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide
CID 155734786
3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-5-amine
CID 155734468
ethane;1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)-3-pyridin-4-ylindol-5-amine
CID 155734356
2-methanimidoyl-4-(4-methylphenyl)aniline
CID 145157204
4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]phenol
CID 155734566
ethane;2-methanimidoyl-4-methylaniline;4-methylpyridine
CID 143786948
4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-2-fluorobenzoic acid;ethane
CID 155734444

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-7-methanimidoyl-4-(4-methylphenyl)spiro[3H-quinoxaline-2,3'-oxolane]-6-amine?
The IUPAC name of 1-(4-fluorophenyl)-7-methanimidoyl-4-(4-methylphenyl)spiro[3H-quinoxaline-2,3'-oxolane]-6-amine (CID 178011962) is 1-(4-fluorophenyl)-7-methanimidoyl-4-(4-methylphenyl)spiro[3H-quinoxaline-2,3'-oxolane]-6-amine.
What is the SMILES notation for 1-(4-fluorophenyl)-7-methanimidoyl-4-(4-methylphenyl)spiro[3H-quinoxaline-2,3'-oxolane]-6-amine?
The canonical SMILES for 1-(4-fluorophenyl)-7-methanimidoyl-4-(4-methylphenyl)spiro[3H-quinoxaline-2,3'-oxolane]-6-amine is [H]/N=C/c1cc2c(cc1N)N(c1ccc(C)cc1)CC1(CCOC1)N2c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-7-methanimidoyl-4-(4-methylphenyl)spiro[3H-quinoxaline-2,3'-oxolane]-6-amine?
The InChIKey is DYSWUZWAZBLCMM-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H25FN4O/c1-17-2-6-20(7-3-17)29-15-25(10-11-31-16-25)30(21-8-4-19(26)5-9-21)24-12-18(14-27)22(28)13-23(24)29/h2-9,12-14,27H,10-11,15-16,28H2,1H3/b27-14+.
What are the key properties of 1-(4-fluorophenyl)-7-methanimidoyl-4-(4-methylphenyl)spiro[3H-quinoxaline-2,3'-oxolane]-6-amine?
1-(4-fluorophenyl)-7-methanimidoyl-4-(4-methylphenyl)spiro[3H-quinoxaline-2,3'-oxolane]-6-amine has a molecular weight of 416.50 g/mol, XLogP of 5.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-7-methanimidoyl-4-(4-methylphenyl)spiro[3H-quinoxaline-2,3'-oxolane]-6-amine is sourced from PubChem (CID 178011962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).