N-[(3-chlorophenyl)methyl]-7-isocyanospiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine

C21H20ClN3O — CID 147162987

IUPACN-[(3-chlorophenyl)methyl]-7-isocyanospiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine
SMILES[C-]#[N+]c1ccc2c(c1)N/C(=N\Cc1cccc(Cl)c1)C1(CCOCC1)C2
InChIInChI=1S/C21H20ClN3O/c1-23-18-6-5-16-13-21(7-9-26-10-8-21)20(25-19(16)12-18)24-14-15-3-2-4-17(22)11-15/h2-6,11-12H,7-10,13-14H2,(H,24,25)
InChIKeyBWEYWOJETIKAKU-UHFFFAOYSA-N
MW365.86 g/mol
LogP5.25
Rot. Bonds2

About N-[(3-chlorophenyl)methyl]-7-isocyanospiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine

N-[(3-chlorophenyl)methyl]-7-isocyanospiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine (PubChem CID 147162987) has the molecular formula C21H20ClN3O and a molecular weight of 365.86 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-7-isocyanospiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-7-isocyanospiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine
PubChem CID147162987
Molecular FormulaC21H20ClN3O
Molecular Weight365.86 g/mol
Exact Mass365.13
IUPAC NameN-[(3-chlorophenyl)methyl]-7-isocyanospiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine
SMILES[C-]#[N+]c1ccc2c(c1)N/C(=N\Cc1cccc(Cl)c1)C1(CCOCC1)C2
InChIInChI=1S/C21H20ClN3O/c1-23-18-6-5-16-13-21(7-9-26-10-8-21)20(25-19(16)12-18)24-14-15-3-2-4-17(22)11-15/h2-6,11-12H,7-10,13-14H2,(H,24,25)
InChIKeyBWEYWOJETIKAKU-UHFFFAOYSA-N
XLogP5.25
TPSA37.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.86
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(3-chlorophenyl)methyl]-7-isocyanospiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine 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

N-[(3-chlorophenyl)methyl]-7-fluorospiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine
CID 148501909
2-[(3-chlorophenyl)methylimino]-N,N-dimethylspiro[1,4-dihydroquinoline-3,4'-oxane]-7-amine
CID 147013778
N-benzyl-6,7-dichlorospiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine
CID 158802583
N-[(3-chlorophenyl)methyl]spiro[2,3,6,9-tetrahydro-[1,4]dioxino[2,3-g]quinoline-8,1'-cyclohexane]-7-imine
CID 149124034
2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-oxane]-5,8-dicarbonitrile
CID 148541154
2-[2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-7-yl]-N,N-dimethylethanamine
CID 160771951
N-[(3-chlorophenyl)methyl]-7-methoxyspiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine
CID 159920209
N-[(4-chloro-3-methylphenyl)methyl]spiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine
CID 161018440
2-[(3-chlorophenyl)methylimino]-N-methylspiro[1,4-dihydroquinoline-3,4'-oxane]-8-carboxamide
CID 148774314
N-[(3-chlorophenyl)methyl]-4'-ethylspiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine
CID 147701031
2-[(3-chlorophenyl)methylimino]-N,N-dimethylspiro[1,4-dihydroquinoline-3,1'-cyclohexane]-7-carboxamide
CID 158243317
2-[2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-piperidine]-1'-yl]-N,N-dimethylethanamine
CID 153104719

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-7-isocyanospiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine?
The IUPAC name of N-[(3-chlorophenyl)methyl]-7-isocyanospiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine (CID 147162987) is N-[(3-chlorophenyl)methyl]-7-isocyanospiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-7-isocyanospiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-7-isocyanospiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine is [C-]#[N+]c1ccc2c(c1)N/C(=N\Cc1cccc(Cl)c1)C1(CCOCC1)C2.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-7-isocyanospiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine?
The InChIKey is BWEYWOJETIKAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O/c1-23-18-6-5-16-13-21(7-9-26-10-8-21)20(25-19(16)12-18)24-14-15-3-2-4-17(22)11-15/h2-6,11-12H,7-10,13-14H2,(H,24,25).
What are the key properties of N-[(3-chlorophenyl)methyl]-7-isocyanospiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine?
N-[(3-chlorophenyl)methyl]-7-isocyanospiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine has a molecular weight of 365.86 g/mol, XLogP of 5.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-7-isocyanospiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine is sourced from PubChem (CID 147162987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).