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164256214 molecular structure
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2-(4-chlorophenyl)-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

ChemBase ID: 200304
Molecular Formular: C23H22ClN3O2
Molecular Mass: 407.89268
Monoisotopic Mass: 407.14005464
SMILES and InChIs

SMILES:
N12C(C(=O)N(CC2=O)CCC)Cc2c(C1c1ccc(cc1)Cl)[nH]c1c2cccc1
Canonical SMILES:
CCCN1CC(=O)N2C(C1=O)Cc1c(C2c2ccc(cc2)Cl)[nH]c2c1cccc2
InChI:
InChI=1S/C23H22ClN3O2/c1-2-11-26-13-20(28)27-19(23(26)29)12-17-16-5-3-4-6-18(16)25-21(17)22(27)14-7-9-15(24)10-8-14/h3-10,19,22,25H,2,11-13H2,1H3
InChIKey:
FWSLDYAJWUBDPY-UHFFFAOYSA-N

Cite this record

CBID:200304 http://www.chembase.cn/molecule-200304.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-chlorophenyl)-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
IUPAC Traditional name
2-(4-chlorophenyl)-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem SID
164256214
PubChem CID
3626420

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3626420 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.169946  H Acceptors
H Donor LogD (pH = 5.5) 3.499482 
LogD (pH = 7.4) 3.499482  Log P 3.499482 
Molar Refractivity 112.3921 cm3 Polarizability 44.506508 Å3
Polar Surface Area 56.41 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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