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(1S,9S)-11-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

ChemBase ID: 370945
Molecular Formular: C22H22FN3O2
Molecular Mass: 379.4273832
Monoisotopic Mass: 379.16960518
SMILES and InChIs

SMILES:
n12c([C@@H]3CN(Cc4nc(oc4C)c4ccc(cc4)F)C[C@@H](C2)C3)cccc1=O
Canonical SMILES:
Fc1ccc(cc1)c1nc(c(o1)C)CN1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
InChI:
InChI=1S/C22H22FN3O2/c1-14-19(24-22(28-14)16-5-7-18(23)8-6-16)13-25-10-15-9-17(12-25)20-3-2-4-21(27)26(20)11-15/h2-8,15,17H,9-13H2,1H3
InChIKey:
XWNSZXMPTOIWGB-UHFFFAOYSA-N

Cite this record

CBID:370945 http://www.chembase.cn/molecule-370945.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,9S)-11-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
IUPAC Traditional name
(1S,9S)-11-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
Synonyms
(1S,9S)-11-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -0.34057972  LogD (pH = 7.4) 1.431359 
Log P 2.2180643  Molar Refractivity 117.4905 cm3
Polarizability 40.16559 Å3 Polar Surface Area 49.58 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.42  LOG S -3.06 
Polar Surface Area 51.27 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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