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167354-41-8 molecular structure
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(2R)-1-{4-[(2R,4S)-3,3-difluorotetracyclo[10.4.0.02,4.05,10]hexadeca-1(12),5,7,9,13,15-hexaen-11-yl]piperazin-1-yl}-3-(quinolin-5-yloxy)propan-2-ol

ChemBase ID: 130263
Molecular Formular: C32H31F2N3O2
Molecular Mass: 527.6042464
Monoisotopic Mass: 527.23843369
SMILES and InChIs

SMILES:
FC1(F)[C@@H]2c3ccccc3C(c3c(cccc3)[C@H]12)N1CCN(CC1)C[C@@H](O)COc1c2cccnc2ccc1
Canonical SMILES:
O[C@H](CN1CCN(CC1)C1c2ccccc2[C@@H]2[C@H](c3c1cccc3)C2(F)F)COc1cccc2c1cccn2
InChI:
InChI=1S/C32H31F2N3O2/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27/h1-14,21,29-31,38H,15-20H2/t21-,29-,30+,31?/m1/s1
InChIKey:
IHOVFYSQUDPMCN-XAKVHENESA-N

Cite this record

CBID:130263 http://www.chembase.cn/molecule-130263.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-1-{4-[(2R,4S)-3,3-difluorotetracyclo[10.4.0.02,4.05,10]hexadeca-1(12),5,7,9,13,15-hexaen-11-yl]piperazin-1-yl}-3-(quinolin-5-yloxy)propan-2-ol
IUPAC Traditional name
(2R)-1-{4-[(2R,4S)-3,3-difluorotetracyclo[10.4.0.02,4.05,10]hexadeca-1(12),5,7,9,13,15-hexaen-11-yl]piperazin-1-yl}-3-(quinolin-5-yloxy)propan-2-ol
Synonyms
Zosuquidar
CAS Number
167354-41-8
PubChem SID
162224543
PubChem CID
3036703
153997
CHEMBL
444172
Chemspider ID
24599682
KEGG ID
D06387
Unique Ingredient Identifier
AB5K82X98Y
Wikipedia Title
Zosuquidar

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.07888  H Acceptors
H Donor LogD (pH = 5.5) 2.281876 
LogD (pH = 7.4) 4.1407084  Log P 4.8176975 
Molar Refractivity 146.6752 cm3 Polarizability 57.740555 Å3
Polar Surface Area 48.83 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

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