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1-{[6-(4-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-1,4-diazepan-5-one

ChemBase ID: 470199
Molecular Formular: C22H20ClN3O3
Molecular Mass: 409.8655
Monoisotopic Mass: 409.1193192
SMILES and InChIs

SMILES:
n1c(c(cc2c1cc1c(c2)OCO1)CN1CCC(=O)NCC1)c1ccc(cc1)Cl
Canonical SMILES:
O=C1NCCN(CC1)Cc1cc2cc3OCOc3cc2nc1c1ccc(cc1)Cl
InChI:
InChI=1S/C22H20ClN3O3/c23-17-3-1-14(2-4-17)22-16(12-26-7-5-21(27)24-6-8-26)9-15-10-19-20(29-13-28-19)11-18(15)25-22/h1-4,9-11H,5-8,12-13H2,(H,24,27)
InChIKey:
MAQXBKBCCZOVKG-UHFFFAOYSA-N

Cite this record

CBID:470199 http://www.chembase.cn/molecule-470199.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{[6-(4-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-1,4-diazepan-5-one
IUPAC Traditional name
1-{[6-(4-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-1,4-diazepan-5-one
Synonyms
1-{[6-(4-chlorophenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-1,4-diazepan-5-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.1220455  H Acceptors
H Donor LogD (pH = 5.5) 0.46358848 
LogD (pH = 7.4) 2.2236311  Log P 3.2928557 
Molar Refractivity 109.3918 cm3 Polarizability 45.26634 Å3
Polar Surface Area 63.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.55  LOG S -4.37 
Polar Surface Area 63.69 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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