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232597-73-8 | Dibenzo[b,f][1,4]thiazepin-7-ol, 11-(1-piperazinyl)-
CAS No: 232597-73-8 Catalog No: AG002MPH MDL No:
Product Description
Catalog Number:
AG002MPH
Chemical Name:
Dibenzo[b,f][1,4]thiazepin-7-ol, 11-(1-piperazinyl)-
CAS Number:
232597-73-8
Molecular Formula:
C17H17N3OS
Molecular Weight:
311.4014
IUPAC Name:
6-piperazin-1-ylbenzo[b][1,4]benzothiazepin-2-ol
InChI:
InChI=1S/C17H17N3OS/c21-12-5-6-14-16(11-12)22-15-4-2-1-3-13(15)17(19-14)20-9-7-18-8-10-20/h1-6,11,18,21H,7-10H2
InChI Key:
CAWOJGJDGLXKTF-UHFFFAOYSA-N
SMILES:
Oc1ccc2c(c1)Sc1ccccc1C(=N2)N1CCNCC1
Properties
Complexity:
424
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
311.109g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
311.403g/mol
Monoisotopic Mass:
311.109g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
73.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
Literature
| Title | Journal |
|---|---|
| Metabolism of the active metabolite of quetiapine, N-desalkylquetiapine in vitro. | Drug metabolism and disposition: the biological fate of chemicals 20120901 |
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