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

C23H26ClFN2O2S — CID 3050248

IUPAC1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine
SMILESFc1ccc2c(c1)Sc1ccc(Cl)cc1C(N1CCN(CCC3OCCO3)CC1)C2
InChIInChI=1S/C23H26ClFN2O2S/c24-17-2-4-21-19(14-17)20(13-16-1-3-18(25)15-22(16)30-21)27-9-7-26(8-10-27)6-5-23-28-11-12-29-23/h1-4,14-15,20,23H,5-13H2
InChIKeyXAOSMLYRVKLQID-UHFFFAOYSA-N
MW448.99 g/mol
LogP4.61
Rot. Bonds4

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

1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine (PubChem CID 3050248) has the molecular formula C23H26ClFN2O2S and a molecular weight of 448.99 g/mol. Its IUPAC name is 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine.

Molecular Properties

Compound Name1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine
PubChem CID3050248
Molecular FormulaC23H26ClFN2O2S
Molecular Weight448.99 g/mol
Exact Mass448.14
IUPAC Name1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine
SMILESFc1ccc2c(c1)Sc1ccc(Cl)cc1C(N1CCN(CCC3OCCO3)CC1)C2
InChIInChI=1S/C23H26ClFN2O2S/c24-17-2-4-21-19(14-17)20(13-16-1-3-18(25)15-22(16)30-21)27-9-7-26(8-10-27)6-5-23-28-11-12-29-23/h1-4,14-15,20,23H,5-13H2
InChIKeyXAOSMLYRVKLQID-UHFFFAOYSA-N
XLogP4.61
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.99
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-Chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine
CID 3064516
1-Piperazinepropanol, 4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-
CID 207620
Piperazine, 1-(2-chloro-10,11-dihydro-7-fluorodibenzo(b,f)thiepin-10-yl)-4-(2-(1,3-dioxolan-2-yl)ethyl)-, monomethanesulfonate
CID 3064515
Piperazine, 1-(2-chloro-10,11-dihydro-7-fluoro-dibenzo(b,f)thiepin-10-yl)-4-(2-(m-dioxan-2-yl)ethyl)-, monomethanesulfonate
CID 3064517
Piperazine, 1-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-(2-(1,3-dioxolan-2-yl)ethyl)-, (Z)-2-butenedioate (1:1)
CID 6445681
Piperazine, 1-(8-chloro-10,11-dihydro-3-fluorodibenzo(b,f)thiepin-10-yl)-4-(2-(1,3-dioxolan-2-yl)ethyl)-, (Z)-2-butenedioate (1:2)
CID 6446774
Piperazine, 1-(8-chloro-10,11-dihydro-3-fluorodibenzo(b,f)thiepin-10-yl)-4-(2-(4-methyl-1,3-dioxolan-2-yl)ethyl)-, (Z)-2-butenedioate, hydrate (2:2:1)
CID 6446775
1-(2-Chloro-7-fluoro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-methylpiperazine
CID 3041883
1-(3-Chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine
CID 3064518
1-[2-(1,3-Dioxolan-2-yl)ethyl]-4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
CID 5164240
1-(8-Chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine
CID 217913
1-(3-Chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(3-methoxypropyl)piperazine
CID 3063533

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine?
The IUPAC name of 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine (CID 3050248) is 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine.
What is the SMILES notation for 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine?
The canonical SMILES for 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine is Fc1ccc2c(c1)Sc1ccc(Cl)cc1C(N1CCN(CCC3OCCO3)CC1)C2.
What is the InChIKey of 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine?
The InChIKey is XAOSMLYRVKLQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN2O2S/c24-17-2-4-21-19(14-17)20(13-16-1-3-18(25)15-22(16)30-21)27-9-7-26(8-10-27)6-5-23-28-11-12-29-23/h1-4,14-15,20,23H,5-13H2.
What are the key properties of 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine?
1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine has a molecular weight of 448.99 g/mol, XLogP of 4.61, 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-5-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine is sourced from PubChem (CID 3050248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).