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164255930 molecular structure
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(8S)-2-(3-methoxyphenyl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

ChemBase ID: 200020
Molecular Formular: C22H21N3O3
Molecular Mass: 375.42044
Monoisotopic Mass: 375.15829155
SMILES and InChIs

SMILES:
N12C(c3c(C[C@H]1C(=O)N(CC2=O)C)c1c([nH]3)cccc1)c1cc(OC)ccc1
Canonical SMILES:
COc1cccc(c1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C
InChI:
InChI=1S/C22H21N3O3/c1-24-12-19(26)25-18(22(24)27)11-16-15-8-3-4-9-17(15)23-20(16)21(25)13-6-5-7-14(10-13)28-2/h3-10,18,21,23H,11-12H2,1-2H3/t18-,21?/m0/s1
InChIKey:
WYWKIYRMFFRQSA-YMXDCFFPSA-N

Cite this record

CBID:200020 http://www.chembase.cn/molecule-200020.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(8S)-2-(3-methoxyphenyl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
IUPAC Traditional name
(8S)-2-(3-methoxyphenyl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem SID
164255930
PubChem CID
16399537

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16399537 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.169921  H Acceptors
H Donor LogD (pH = 5.5) 1.8584356 
LogD (pH = 7.4) 1.8584356  Log P 1.8584356 
Molar Refractivity 104.7779 cm3 Polarizability 41.481247 Å3
Polar Surface Area 65.64 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

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REFERENCES

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