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4(3H)-Quinazolinone, 2-((1-((hexahydro-1H-azepin-1-yl)methyl)-2-(2-oxo-1-pyrrolidinyl)ethyl)thio)-3-(4-methoxyphenyl)-, monohydrochloride

HCID 63676
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Basic information

CAS
117039-06-2
Standard SMILES
COc1ccc(-n2c(SC(CN3CCCCCC3)CN3CCCC3=O)nc3ccccc3c2=O)cc1.Cl
InChIKey
UCWQQQVBLHUPFN-UHFFFAOYSA-N
Molecular formula
C28H35ClN4O3S
Average molar mass
543.1 g/mol
Monoisotopic mass
542.2118399

Names & identifiers

Preferred name
4(3H)-Quinazolinone, 2-((1-((hexahydro-1H-azepin-1-yl)methyl)-2-(2-oxo-1-pyrrolidinyl)ethyl)thio)-3-(4-methoxyphenyl)-, monohydrochloride
IUPAC
2-[1-(azepan-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl]sulfanyl-3-(4-methoxyphenyl)quinazolin-4-one;hydrochloride

Names & synonyms

117039-06-24(3H)-Quinazolinone, 2-((1-((hexahydro-1H-azepin-1-yl)methyl)-2-(2-oxo-1-pyrrolidinyl)ethyl)thio)-3-(4-methoxyphenyl)-, monohydrochlorideRefChem:283783DTXSID309222662-{[1-(Azepan-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl]sulfanyl}-3-(4-methoxyphenyl)quinazolin-4(3H)-one--hydrogen chloride (1/1)

Database identifiers

CAS
117039-06-2
PubChem CID
63676
DTXSID
DTXSID30922266

Properties

Computed structural properties

Topological polar surface area
90.8 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
6
Rotatable bonds
8
Heavy atoms
37
Formal charge
0
Complexity
792

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