5-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine

C20H21BrClN3 — CID 137105039

IUPAC5-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
SMILESClc1cccc(C/N=C2\Nc3cccc(Br)c3NC23CCCCC3)c1
InChIInChI=1S/C20H21BrClN3/c21-16-8-5-9-17-18(16)25-20(10-2-1-3-11-20)19(24-17)23-13-14-6-4-7-15(22)12-14/h4-9,12,25H,1-3,10-11,13H2,(H,23,24)
InChIKeyDYGMWFGSJXJTKT-UHFFFAOYSA-N
MW418.77 g/mol
LogP6.24
Rot. Bonds2

About 5-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine

5-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine (PubChem CID 137105039) has the molecular formula C20H21BrClN3 and a molecular weight of 418.77 g/mol. Its IUPAC name is 5-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine.

Molecular Properties

Compound Name5-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
PubChem CID137105039
Molecular FormulaC20H21BrClN3
Molecular Weight418.77 g/mol
Exact Mass417.06
IUPAC Name5-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
SMILESClc1cccc(C/N=C2\Nc3cccc(Br)c3NC23CCCCC3)c1
InChIInChI=1S/C20H21BrClN3/c21-16-8-5-9-17-18(16)25-20(10-2-1-3-11-20)19(24-17)23-13-14-6-4-7-15(22)12-14/h4-9,12,25H,1-3,10-11,13H2,(H,23,24)
InChIKeyDYGMWFGSJXJTKT-UHFFFAOYSA-N
XLogP6.24
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.77
LogP ≤ 56.24
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

Liproxstatin-1
CID 135735917
N-[(2-chlorophenyl)methyl]-4'-methylspiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 136161398
{N}-(3-chloro-4-fluorobenzyl)-4-methyl-1'{H}-spiro[cyclohexane-1,2'-quinoxalin]-3'-amine
CID 136112395
N-[(3-chloro-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137036725
N-[(3-chlorophenyl)methyl]-4'-(trifluoromethyl)spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137105006
N-[(3-chlorophenyl)methyl]-4'-(2,2,2-trifluoroethyl)spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137105013
N-[(3-chlorophenyl)methyl]-5-fluorospiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137105036
N-[(3-chlorophenyl)methyl]-6-fluorospiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137105152
N-[(3-chlorophenyl)methyl]-7-fluorospiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137105162
N-[(4-chloro-3-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137105362
N-[(4-chloro-2-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137105363
N-[(3-chloro-2-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137105366

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine?
The IUPAC name of 5-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine (CID 137105039) is 5-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine.
What is the SMILES notation for 5-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine?
The canonical SMILES for 5-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine is Clc1cccc(C/N=C2\Nc3cccc(Br)c3NC23CCCCC3)c1.
What is the InChIKey of 5-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine?
The InChIKey is DYGMWFGSJXJTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClN3/c21-16-8-5-9-17-18(16)25-20(10-2-1-3-11-20)19(24-17)23-13-14-6-4-7-15(22)12-14/h4-9,12,25H,1-3,10-11,13H2,(H,23,24).
What are the key properties of 5-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine?
5-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine has a molecular weight of 418.77 g/mol, XLogP of 6.24, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine is sourced from PubChem (CID 137105039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).