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1-(8-chloro-2-fluoro-5,,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-[2-(

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摘 要: 1-(8-chloro-2-fluoro-5,,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-[2-(4-methyl-1,,3-dioxolan-2-yl)ethyl]piperazine,Canonical SMILES: CC1COC(O1)CCN2CCN(CC2)C3CC4=C(C=C(C=C4)F)SC5=C3C=C(C=C5)Cl,InChI: InChI=1/C24H28ClFN2O2S/c1-16-15-29-24(30-16)6-7-27-
[Synonyms]

[Structure]
 1-(8-chloro-2-fluoro-5,,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-[2-(

[ Properties Computed from Structure]
Molecular Weight463.007723 [g/mol]
Molecular FormulaC24H28ClFN2O2S
XLogP4.7
H-Bond Donor0
H-Bond Acceptor5
Rotatable Bond Count4
Exact Mass462.154405
MonoIsotopic Mass462.154405
Topological Polar Surface Area24.9
Heavy Atom Count31
Formal Charge0
Complexity596
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count3
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 1-(8-chloro-2-fluoro-5,
6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-[2-(4-methyl-1,
3-dioxolan-2-yl)ethyl]piperazine
Canonical SMILES: CC1COC(O1)CCN2CCN(CC2)C3CC4=C(C=C(C=C4)F)SC5=C3C=C(C=C5)Cl
InChI: InChI=1/C24H28ClFN2O2S/c1-16-15-29-24(30-16)6-7-27-8-10-28(11-9-27)21-
12-17-2-4-19(26)14-23(17)31-22-5-3-18(25)13-20(21)22/h2-5,13-14,16,21,
24H,6-12,15H2,1H3

 
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