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164251374 molecular structure
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(8S)-6-[(2-chlorophenyl)methyl]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

ChemBase ID: 195464
Molecular Formular: C27H22ClN3O2
Molecular Mass: 455.93548
Monoisotopic Mass: 455.14005464
SMILES and InChIs

SMILES:
N12[C@H](C(=O)N(CC1=O)Cc1c(Cl)cccc1)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
Canonical SMILES:
O=C1N(CC(=O)N2[C@H]1Cc1c(C2c2ccccc2)[nH]c2c1cccc2)Cc1ccccc1Cl
InChI:
InChI=1S/C27H22ClN3O2/c28-21-12-6-4-10-18(21)15-30-16-24(32)31-23(27(30)33)14-20-19-11-5-7-13-22(19)29-25(20)26(31)17-8-2-1-3-9-17/h1-13,23,26,29H,14-16H2/t23-,26?/m0/s1
InChIKey:
VQVQAAAURYTMPK-ZZHFZYNASA-N

Cite this record

CBID:195464 http://www.chembase.cn/molecule-195464.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(8S)-6-[(2-chlorophenyl)methyl]-2-phenyl-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)-6-[(2-chlorophenyl)methyl]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem SID
164251374
PubChem CID
16398586

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16398586 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.169932  H Acceptors
H Donor LogD (pH = 5.5) 4.3446245 
LogD (pH = 7.4) 4.3446245  Log P 4.3446245 
Molar Refractivity 127.7321 cm3 Polarizability 50.42761 Å3
Polar Surface Area 56.41 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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