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164266069 molecular structure
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(2S)-9-(2-ethoxy-3-methoxyphenyl)-4-[2-(4-fluorophenyl)ethyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

ChemBase ID: 210159
Molecular Formular: C32H32FN3O4
Molecular Mass: 541.6125832
Monoisotopic Mass: 541.23768474
SMILES and InChIs

SMILES:
[C@]12(c3c(C(CN1C(=O)CN(C2=O)CCc1ccc(F)cc1)c1c(c(OC)ccc1)OCC)c1c([nH]3)cccc1)C
Canonical SMILES:
CCOc1c(OC)cccc1C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCc1ccc(cc1)F
InChI:
InChI=1S/C32H32FN3O4/c1-4-40-29-22(9-7-11-26(29)39-3)24-18-36-27(37)19-35(17-16-20-12-14-21(33)15-13-20)31(38)32(36,2)30-28(24)23-8-5-6-10-25(23)34-30/h5-15,24,34H,4,16-19H2,1-3H3/t24?,32-/m0/s1
InChIKey:
HQIOLZKCHPUREY-TWAVRPEISA-N

Cite this record

CBID:210159 http://www.chembase.cn/molecule-210159.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-9-(2-ethoxy-3-methoxyphenyl)-4-[2-(4-fluorophenyl)ethyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
IUPAC Traditional name
(2S)-9-(2-ethoxy-3-methoxyphenyl)-4-[2-(4-fluorophenyl)ethyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
PubChem SID
164266069
PubChem CID
16403157

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403157 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.901115  H Acceptors
H Donor LogD (pH = 5.5) 4.360711 
LogD (pH = 7.4) 4.360711  Log P 4.360711 
Molar Refractivity 150.5708 cm3 Polarizability 58.768272 Å3
Polar Surface Area 74.87 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

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