3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-oxane]-6,7-dicarboxamide

C21H22ClN5O3 — CID 137105335

IUPAC3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-oxane]-6,7-dicarboxamide
SMILESNC(=O)c1cc2c(cc1C(N)=O)NC1(CCOCC1)/C(=N/Cc1cccc(Cl)c1)N2
InChIInChI=1S/C21H22ClN5O3/c22-13-3-1-2-12(8-13)11-25-20-21(4-6-30-7-5-21)27-17-10-15(19(24)29)14(18(23)28)9-16(17)26-20/h1-3,8-10,27H,4-7,11H2,(H2,23,28)(H2,24,29)(H,25,26)
InChIKeyLDBYLEGWIZKLHC-UHFFFAOYSA-N
MW427.89 g/mol
LogP2.52
Rot. Bonds4

About 3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-oxane]-6,7-dicarboxamide

3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-oxane]-6,7-dicarboxamide (PubChem CID 137105335) has the molecular formula C21H22ClN5O3 and a molecular weight of 427.89 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-oxane]-6,7-dicarboxamide.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-oxane]-6,7-dicarboxamide
PubChem CID137105335
Molecular FormulaC21H22ClN5O3
Molecular Weight427.89 g/mol
Exact Mass427.14
IUPAC Name3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-oxane]-6,7-dicarboxamide
SMILESNC(=O)c1cc2c(cc1C(N)=O)NC1(CCOCC1)/C(=N/Cc1cccc(Cl)c1)N2
InChIInChI=1S/C21H22ClN5O3/c22-13-3-1-2-12(8-13)11-25-20-21(4-6-30-7-5-21)27-17-10-15(19(24)29)14(18(23)28)9-16(17)26-20/h1-3,8-10,27H,4-7,11H2,(H2,23,28)(H2,24,29)(H,25,26)
InChIKeyLDBYLEGWIZKLHC-UHFFFAOYSA-N
XLogP2.52
TPSA131.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-oxane]-6,7-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3-chlorophenyl)methylimino]-6-N,6-N,7-N,7-N-tetramethylspiro[1,4-dihydroquinoxaline-2,4'-oxane]-6,7-diamine
CID 137105334
3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-6-carboxamide
CID 137105165
2-[3-[(3-chlorophenyl)methylimino]-7-[2-(dimethylamino)ethyl]spiro[1,4-dihydroquinoxaline-2,4'-oxane]-6-yl]-N,N-dimethylethanamine
CID 137104712
1-[7-acetyl-3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-6-yl]ethanone
CID 147248980
N-[3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-oxane]-5-yl]acetamide
CID 137104943
6,7-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137032040
N-[8-acetamido-3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-oxane]-5-yl]acetamide
CID 137105329
N-[(3-chlorophenyl)methyl]-6,7-dimethylspiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137105099
N-[(3-chlorophenyl)methyl]-5-prop-2-enylspiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine
CID 137146247
6,7-dibromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine
CID 137105442
3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-oxane]-5,8-dicarbonitrile
CID 137105328
N-[3-[(3-methylphenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-oxane]-6-yl]acetamide
CID 145079335

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-oxane]-6,7-dicarboxamide?
The IUPAC name of 3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-oxane]-6,7-dicarboxamide (CID 137105335) is 3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-oxane]-6,7-dicarboxamide.
What is the SMILES notation for 3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-oxane]-6,7-dicarboxamide?
The canonical SMILES for 3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-oxane]-6,7-dicarboxamide is NC(=O)c1cc2c(cc1C(N)=O)NC1(CCOCC1)/C(=N/Cc1cccc(Cl)c1)N2.
What is the InChIKey of 3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-oxane]-6,7-dicarboxamide?
The InChIKey is LDBYLEGWIZKLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O3/c22-13-3-1-2-12(8-13)11-25-20-21(4-6-30-7-5-21)27-17-10-15(19(24)29)14(18(23)28)9-16(17)26-20/h1-3,8-10,27H,4-7,11H2,(H2,23,28)(H2,24,29)(H,25,26).
What are the key properties of 3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-oxane]-6,7-dicarboxamide?
3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-oxane]-6,7-dicarboxamide has a molecular weight of 427.89 g/mol, XLogP of 2.52, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-oxane]-6,7-dicarboxamide is sourced from PubChem (CID 137105335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).