7-fluoro-N-[(3-methylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine

C21H24FN3 — CID 145079242

IUPAC7-fluoro-N-[(3-methylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
SMILESCc1cccc(C/N=C2\Nc3cc(F)ccc3NC23CCCCC3)c1
InChIInChI=1S/C21H24FN3/c1-15-6-5-7-16(12-15)14-23-20-21(10-3-2-4-11-21)25-18-9-8-17(22)13-19(18)24-20/h5-9,12-13,25H,2-4,10-11,14H2,1H3,(H,23,24)
InChIKeyMDMPJZBWZIREIT-UHFFFAOYSA-N
MW337.44 g/mol
LogP5.27
Rot. Bonds2

About 7-fluoro-N-[(3-methylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine

7-fluoro-N-[(3-methylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine (PubChem CID 145079242) has the molecular formula C21H24FN3 and a molecular weight of 337.44 g/mol. Its IUPAC name is 7-fluoro-N-[(3-methylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine.

Molecular Properties

Compound Name7-fluoro-N-[(3-methylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
PubChem CID145079242
Molecular FormulaC21H24FN3
Molecular Weight337.44 g/mol
Exact Mass337.20
IUPAC Name7-fluoro-N-[(3-methylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
SMILESCc1cccc(C/N=C2\Nc3cc(F)ccc3NC23CCCCC3)c1
InChIInChI=1S/C21H24FN3/c1-15-6-5-7-16(12-15)14-23-20-21(10-3-2-4-11-21)25-18-9-8-17(22)13-19(18)24-20/h5-9,12-13,25H,2-4,10-11,14H2,1H3,(H,23,24)
InChIKeyMDMPJZBWZIREIT-UHFFFAOYSA-N
XLogP5.27
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.44
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

7-methoxy-N-[(3-methylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 145079251
N-benzyl-6,7-difluorospiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137105195
7-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137105166
N-[3-[(3-methylphenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-5-yl]acetamide
CID 145079203
N-[(3-chlorophenyl)methyl]-7-(2-methoxyethyl)spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137105405
N-[3-[(3-methylphenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-oxane]-6-yl]acetamide
CID 145079335
3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-6-carboxamide
CID 137105165
N-[(3-chloro-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137036725
N-[(3-bromo-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137105370
6,7-dichloro-N-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137060727
1-[7-acetyl-3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-6-yl]ethanone
CID 147248980
8-methoxy-N-[(3-methylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine
CID 145079359

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-N-[(3-methylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine?
The IUPAC name of 7-fluoro-N-[(3-methylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine (CID 145079242) is 7-fluoro-N-[(3-methylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine.
What is the SMILES notation for 7-fluoro-N-[(3-methylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine?
The canonical SMILES for 7-fluoro-N-[(3-methylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine is Cc1cccc(C/N=C2\Nc3cc(F)ccc3NC23CCCCC3)c1.
What is the InChIKey of 7-fluoro-N-[(3-methylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine?
The InChIKey is MDMPJZBWZIREIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3/c1-15-6-5-7-16(12-15)14-23-20-21(10-3-2-4-11-21)25-18-9-8-17(22)13-19(18)24-20/h5-9,12-13,25H,2-4,10-11,14H2,1H3,(H,23,24).
What are the key properties of 7-fluoro-N-[(3-methylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine?
7-fluoro-N-[(3-methylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine has a molecular weight of 337.44 g/mol, XLogP of 5.27, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-N-[(3-methylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine is sourced from PubChem (CID 145079242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).