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164266058 molecular structure
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(2S)-4-(3-fluorophenyl)-8-(2-methoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

ChemBase ID: 210148
Molecular Formular: C27H22FN3O3
Molecular Mass: 455.4802832
Monoisotopic Mass: 455.1645198
SMILES and InChIs

SMILES:
[C@@]12(N(C(=O)N(C2=O)c2cc(F)ccc2)CC(c2c1[nH]c1c2cccc1)c1c(OC)cccc1)C
Canonical SMILES:
COc1ccccc1C1CN2C(=O)N(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)c1cccc(c1)F
InChI:
InChI=1S/C27H22FN3O3/c1-27-24-23(19-11-3-5-12-21(19)29-24)20(18-10-4-6-13-22(18)34-2)15-30(27)26(33)31(25(27)32)17-9-7-8-16(28)14-17/h3-14,20,29H,15H2,1-2H3/t20?,27-/m0/s1
InChIKey:
QPDBYEHWTGMUQO-OHMHCFLMSA-N

Cite this record

CBID:210148 http://www.chembase.cn/molecule-210148.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-4-(3-fluorophenyl)-8-(2-methoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
IUPAC Traditional name
(2S)-4-(3-fluorophenyl)-8-(2-methoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
PubChem SID
164266058
PubChem CID
16403148

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403148 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.899626  H Acceptors
H Donor LogD (pH = 5.5) 4.5667443 
LogD (pH = 7.4) 4.5667443  Log P 4.5667443 
Molar Refractivity 125.2081 cm3 Polarizability 48.864796 Å3
Polar Surface Area 65.64 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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

REFERENCES

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