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164266048 molecular structure
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N-[2-(4-fluorophenyl)ethyl]-2-[(15S)-10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide

ChemBase ID: 210138
Molecular Formular: C35H29FN4O3
Molecular Mass: 572.6281632
Monoisotopic Mass: 572.22236903
SMILES and InChIs

SMILES:
N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1c(C(=O)NCCc2ccc(F)cc2)cccc1
Canonical SMILES:
Cc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NCCc1ccc(cc1)F
InChI:
InChI=1S/C35H29FN4O3/c1-21-10-14-23(15-11-21)32-31-27(25-6-2-4-8-28(25)38-31)20-30-34(42)40(35(43)39(30)32)29-9-5-3-7-26(29)33(41)37-19-18-22-12-16-24(36)17-13-22/h2-17,30,32,38H,18-20H2,1H3,(H,37,41)/t30-,32?/m0/s1
InChIKey:
DLRAFKZQDMYUCG-TZYYSAMKSA-N

Cite this record

CBID:210138 http://www.chembase.cn/molecule-210138.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[2-(4-fluorophenyl)ethyl]-2-[(15S)-10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide
IUPAC Traditional name
N-[2-(4-fluorophenyl)ethyl]-2-[(15S)-10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide
PubChem SID
164266048
PubChem CID
16403141

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403141 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.893229  H Acceptors
H Donor LogD (pH = 5.5) 6.177985 
LogD (pH = 7.4) 6.1779838  Log P 6.177985 
Molar Refractivity 162.1317 cm3 Polarizability 62.3801 Å3
Polar Surface Area 85.51 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

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PATENTS

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