1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine

C24H28ClFN2O2S — CID 3064518

IUPAC1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine
SMILESFc1ccc2c(c1)Sc1ccc(Cl)cc1CC2N1CCN(CCC2OCCCO2)CC1
InChIInChI=1S/C24H28ClFN2O2S/c25-18-2-5-22-17(14-18)15-21(20-4-3-19(26)16-23(20)31-22)28-10-8-27(9-11-28)7-6-24-29-12-1-13-30-24/h2-5,14,16,21,24H,1,6-13,15H2
InChIKeyJWYXCBVKLJBFFZ-UHFFFAOYSA-N
MW463.02 g/mol
LogP5.00
Rot. Bonds4

About 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine

1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine (PubChem CID 3064518) has the molecular formula C24H28ClFN2O2S and a molecular weight of 463.02 g/mol. Its IUPAC name is 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine.

Molecular Properties

Compound Name1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine
PubChem CID3064518
Molecular FormulaC24H28ClFN2O2S
Molecular Weight463.02 g/mol
Exact Mass462.15
IUPAC Name1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine
SMILESFc1ccc2c(c1)Sc1ccc(Cl)cc1CC2N1CCN(CCC2OCCCO2)CC1
InChIInChI=1S/C24H28ClFN2O2S/c25-18-2-5-22-17(14-18)15-21(20-4-3-19(26)16-23(20)31-22)28-10-8-27(9-11-28)7-6-24-29-12-1-13-30-24/h2-5,14,16,21,24H,1,6-13,15H2
InChIKeyJWYXCBVKLJBFFZ-UHFFFAOYSA-N
XLogP5.00
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.02
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine?
The IUPAC name of 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine (CID 3064518) is 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine.
What is the SMILES notation for 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine?
The canonical SMILES for 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine is Fc1ccc2c(c1)Sc1ccc(Cl)cc1CC2N1CCN(CCC2OCCCO2)CC1.
What is the InChIKey of 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine?
The InChIKey is JWYXCBVKLJBFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN2O2S/c25-18-2-5-22-17(14-18)15-21(20-4-3-19(26)16-23(20)31-22)28-10-8-27(9-11-28)7-6-24-29-12-1-13-30-24/h2-5,14,16,21,24H,1,6-13,15H2.
What are the key properties of 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine?
1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine has a molecular weight of 463.02 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine is sourced from PubChem (CID 3064518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).