6,7-dibromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine

C19H19Br2ClN4 — CID 137105442

IUPAC6,7-dibromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine
SMILESClc1cccc(C/N=C2\Nc3cc(Br)c(Br)cc3NC23CCNCC3)c1
InChIInChI=1S/C19H19Br2ClN4/c20-14-9-16-17(10-15(14)21)26-19(4-6-23-7-5-19)18(25-16)24-11-12-2-1-3-13(22)8-12/h1-3,8-10,23,26H,4-7,11H2,(H,24,25)
InChIKeyZFRGXGMFARDNTC-UHFFFAOYSA-N
MW498.65 g/mol
LogP5.42
Rot. Bonds2

About 6,7-dibromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine

6,7-dibromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine (PubChem CID 137105442) has the molecular formula C19H19Br2ClN4 and a molecular weight of 498.65 g/mol. Its IUPAC name is 6,7-dibromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine.

Molecular Properties

Compound Name6,7-dibromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine
PubChem CID137105442
Molecular FormulaC19H19Br2ClN4
Molecular Weight498.65 g/mol
Exact Mass495.97
IUPAC Name6,7-dibromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine
SMILESClc1cccc(C/N=C2\Nc3cc(Br)c(Br)cc3NC23CCNCC3)c1
InChIInChI=1S/C19H19Br2ClN4/c20-14-9-16-17(10-15(14)21)26-19(4-6-23-7-5-19)18(25-16)24-11-12-2-1-3-13(22)8-12/h1-3,8-10,23,26H,4-7,11H2,(H,24,25)
InChIKeyZFRGXGMFARDNTC-UHFFFAOYSA-N
XLogP5.42
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.65
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine
CID 137104906
N-[(3-chlorophenyl)methyl]-6,7-dimethoxyspiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine
CID 137105266
3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-piperidine]-6-carbonitrile
CID 137104901
6,7-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137032040
N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-azepane]-2-imine;ethane
CID 145079494
N-[(3-chlorophenyl)methyl]-6,7-dimethylspiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137105099
N-[(3-chlorophenyl)methyl]-7-prop-1-enylspiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine
CID 137122971
N-[(3-chlorophenyl)methyl]-6-(2-methoxyethyl)spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine
CID 137100510
7-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137105166
3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-thiane]-6,7-dicarbonitrile
CID 137046042
5-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137105039
5-chloro-N-[(3-chlorophenyl)methyl]spiro[2,3,7,10-tetrahydro-[1,4]dioxino[2,3-f]quinoxaline-9,4'-piperidine]-8-imine
CID 137105450

Frequently Asked Questions

What is the IUPAC name of 6,7-dibromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine?
The IUPAC name of 6,7-dibromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine (CID 137105442) is 6,7-dibromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine.
What is the SMILES notation for 6,7-dibromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine?
The canonical SMILES for 6,7-dibromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine is Clc1cccc(C/N=C2\Nc3cc(Br)c(Br)cc3NC23CCNCC3)c1.
What is the InChIKey of 6,7-dibromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine?
The InChIKey is ZFRGXGMFARDNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Br2ClN4/c20-14-9-16-17(10-15(14)21)26-19(4-6-23-7-5-19)18(25-16)24-11-12-2-1-3-13(22)8-12/h1-3,8-10,23,26H,4-7,11H2,(H,24,25).
What are the key properties of 6,7-dibromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine?
6,7-dibromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine has a molecular weight of 498.65 g/mol, XLogP of 5.42, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dibromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine is sourced from PubChem (CID 137105442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).