3-benzyl-6-chloro-7-(4-imidazol-1-ylbutoxy)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one

C24H24ClN5O2 — CID 135667787

IUPAC3-benzyl-6-chloro-7-(4-imidazol-1-ylbutoxy)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one
SMILESO=C1NC2=Nc3ccc(OCCCCn4ccnc4)c(Cl)c3CN2C1Cc1ccccc1
InChIInChI=1S/C24H24ClN5O2/c25-22-18-15-30-20(14-17-6-2-1-3-7-17)23(31)28-24(30)27-19(18)8-9-21(22)32-13-5-4-11-29-12-10-26-16-29/h1-3,6-10,12,16,20H,4-5,11,13-15H2,(H,27,28,31)
InChIKeyWZCLGHLFODDBFV-UHFFFAOYSA-N
MW449.94 g/mol
LogP3.94
Rot. Bonds8

About 3-benzyl-6-chloro-7-(4-imidazol-1-ylbutoxy)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one

3-benzyl-6-chloro-7-(4-imidazol-1-ylbutoxy)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one (PubChem CID 135667787) has the molecular formula C24H24ClN5O2 and a molecular weight of 449.94 g/mol. Its IUPAC name is 3-benzyl-6-chloro-7-(4-imidazol-1-ylbutoxy)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one.

Molecular Properties

Compound Name3-benzyl-6-chloro-7-(4-imidazol-1-ylbutoxy)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one
PubChem CID135667787
Molecular FormulaC24H24ClN5O2
Molecular Weight449.94 g/mol
Exact Mass449.16
IUPAC Name3-benzyl-6-chloro-7-(4-imidazol-1-ylbutoxy)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one
SMILESO=C1NC2=Nc3ccc(OCCCCn4ccnc4)c(Cl)c3CN2C1Cc1ccccc1
InChIInChI=1S/C24H24ClN5O2/c25-22-18-15-30-20(14-17-6-2-1-3-7-17)23(31)28-24(30)27-19(18)8-9-21(22)32-13-5-4-11-29-12-10-26-16-29/h1-3,6-10,12,16,20H,4-5,11,13-15H2,(H,27,28,31)
InChIKeyWZCLGHLFODDBFV-UHFFFAOYSA-N
XLogP3.94
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-6-chloro-7-(2-imidazol-1-ylethoxy)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one
CID 135667697
3-benzyl-7-(7-imidazol-1-ylheptoxy)-6-methoxy-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one
CID 135668148
6-chloro-7-(6-imidazol-1-ylhexoxy)-3-methyl-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one
CID 135667984
2-[6-chloro-7-(5-imidazol-1-ylpentoxy)-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-3-yl]acetamide
CID 135668037
3-benzyl-6-chloro-7-(2-hydroxyethoxy)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one
CID 135667782
8-[(3-benzyl-6-chloro-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]octyl acetate
CID 135667857
7-(5-imidazol-1-ylpentoxy)-6-methoxy-3-methyl-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one
CID 135667667
2-[7-(3-imidazol-1-ylpropoxy)-6-methoxy-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-3-yl]acetamide
CID 135667935
3-(hydroxymethyl)-7-(8-imidazol-1-yloctoxy)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one
CID 135667732
7-(2-imidazol-1-ylethoxy)-6-methoxy-3-phenyl-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one
CID 135668005
3-[[6-chloro-3-(hydroxymethyl)-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl]oxy]propyl acetate
CID 135667827
3-[(3-benzyl-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]propyl acetate
CID 135667990

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-chloro-7-(4-imidazol-1-ylbutoxy)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one?
The IUPAC name of 3-benzyl-6-chloro-7-(4-imidazol-1-ylbutoxy)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one (CID 135667787) is 3-benzyl-6-chloro-7-(4-imidazol-1-ylbutoxy)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one.
What is the SMILES notation for 3-benzyl-6-chloro-7-(4-imidazol-1-ylbutoxy)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one?
The canonical SMILES for 3-benzyl-6-chloro-7-(4-imidazol-1-ylbutoxy)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one is O=C1NC2=Nc3ccc(OCCCCn4ccnc4)c(Cl)c3CN2C1Cc1ccccc1.
What is the InChIKey of 3-benzyl-6-chloro-7-(4-imidazol-1-ylbutoxy)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one?
The InChIKey is WZCLGHLFODDBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O2/c25-22-18-15-30-20(14-17-6-2-1-3-7-17)23(31)28-24(30)27-19(18)8-9-21(22)32-13-5-4-11-29-12-10-26-16-29/h1-3,6-10,12,16,20H,4-5,11,13-15H2,(H,27,28,31).
What are the key properties of 3-benzyl-6-chloro-7-(4-imidazol-1-ylbutoxy)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one?
3-benzyl-6-chloro-7-(4-imidazol-1-ylbutoxy)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one has a molecular weight of 449.94 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-chloro-7-(4-imidazol-1-ylbutoxy)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one is sourced from PubChem (CID 135667787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).