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329216-63-9 | ETHANOL, 2-[2-[4-(5-OXIDODIBENZO[B,F][1,4]THIAZEPIN-11-YL)-1-PIPERAZINYL]ETHOXY]-
CAS No: 329216-63-9 Catalog No: AG00BY64 MDL No:MFCD08460237
Product Description
Catalog Number:
AG00BY64
Chemical Name:
ETHANOL, 2-[2-[4-(5-OXIDODIBENZO[B,F][1,4]THIAZEPIN-11-YL)-1-PIPERAZINYL]ETHOXY]-
CAS Number:
329216-63-9
Molecular Formula:
C21H25N3O3S
Molecular Weight:
399.5065
MDL Number:
MFCD08460237
IUPAC Name:
2-[2-[4-(11-oxobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol
InChI:
InChI=1S/C21H25N3O3S/c25-14-16-27-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)28(26)20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
InChI Key:
FXJNLPUSSHEDON-UHFFFAOYSA-N
SMILES:
OCCOCCN1CCN(CC1)C1=Nc2ccccc2S(=O)c2c1cccc2
Properties
Complexity:
515
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:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
399.509g/mol
Monoisotopic Mass:
399.162g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
94.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
Literature
| Title | Journal |
|---|---|
| Behavioral approach to nondyskinetic dopamine antagonists: identification of seroquel. | Journal of medicinal chemistry 20010201 |
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