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139079-39-3 | Dibenzo[b,f][1,4]thiazepin-7-ol, 11-[4-[2-(2-hydroxyethoxy)ethyl]-1-piperazinyl]-
CAS No: 139079-39-3 Catalog No: AG001A5C MDL No:MFCD09260019
Product Description
Catalog Number:
AG001A5C
Chemical Name:
Dibenzo[b,f][1,4]thiazepin-7-ol, 11-[4-[2-(2-hydroxyethoxy)ethyl]-1-piperazinyl]-
CAS Number:
139079-39-3
Molecular Formula:
C21H25N3O3S
Molecular Weight:
399.5065
MDL Number:
MFCD09260019
IUPAC Name:
6-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]benzo[b][1,4]benzothiazepin-2-ol
InChI:
InChI=1S/C21H25N3O3S/c25-12-14-27-13-11-23-7-9-24(10-8-23)21-17-3-1-2-4-19(17)28-20-15-16(26)5-6-18(20)22-21/h1-6,15,25-26H,7-14H2
InChI Key:
VEGVCHRFYPFJFO-UHFFFAOYSA-N
SMILES:
OCCOCCN1CCN(CC1)C1=Nc2ccc(cc2Sc2c1cccc2)O
Properties
Complexity:
527
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
399.162g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
399.509g/mol
Monoisotopic Mass:
399.162g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
93.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
Literature
| Title | Journal |
|---|---|
| Behavioral approach to nondyskinetic dopamine antagonists: identification of seroquel. | Journal of medicinal chemistry 20010201 |
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