1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)sulfanylethyl]piperazine

C26H24ClF3N2S2 — CID 4171312

IUPAC1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)sulfanylethyl]piperazine
SMILESFc1ccc(SCCN2CCN(C3Cc4ccc(F)cc4Sc4cc(F)c(Cl)cc43)CC2)cc1
InChIInChI=1S/C26H24ClF3N2S2/c27-22-15-21-24(13-17-1-2-19(29)14-25(17)34-26(21)16-23(22)30)32-9-7-31(8-10-32)11-12-33-20-5-3-18(28)4-6-20/h1-6,14-16,24H,7-13H2
InChIKeyOYFJDTWCXNAORK-UHFFFAOYSA-N
MW521.07 g/mol
LogP6.92
Rot. Bonds5

About 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)sulfanylethyl]piperazine

1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)sulfanylethyl]piperazine (PubChem CID 4171312) has the molecular formula C26H24ClF3N2S2 and a molecular weight of 521.07 g/mol. Its IUPAC name is 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)sulfanylethyl]piperazine.

Molecular Properties

Compound Name1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)sulfanylethyl]piperazine
PubChem CID4171312
Molecular FormulaC26H24ClF3N2S2
Molecular Weight521.07 g/mol
Exact Mass520.10
IUPAC Name1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)sulfanylethyl]piperazine
SMILESFc1ccc(SCCN2CCN(C3Cc4ccc(F)cc4Sc4cc(F)c(Cl)cc43)CC2)cc1
InChIInChI=1S/C26H24ClF3N2S2/c27-22-15-21-24(13-17-1-2-19(29)14-25(17)34-26(21)16-23(22)30)32-9-7-31(8-10-32)11-12-33-20-5-3-18(28)4-6-20/h1-6,14-16,24H,7-13H2
InChIKeyOYFJDTWCXNAORK-UHFFFAOYSA-N
XLogP6.92
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.07
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
CID 3060163
1-(2-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine
CID 21449872
3-[4-(9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol
CID 3042000
1-[4,4-bis(4-fluorophenyl)butyl]-4-(3,9-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
CID 4250456
1-(9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 3041996
1-[(5S)-9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine
CID 1032672
2-[4-[(5S)-3-bromo-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol
CID 92968563
1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;(Z)-but-2-enedioic acid
CID 20840792
3-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]propan-1-ol
CID 3041889
9-fluoro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5,6-dihydrobenzo[b][1]benzothiepine-3-carbonitrile
CID 13076187
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenoxy)ethyl]piperazine
CID 3060051
2-[4-[(5S)-9-fluoro-3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol
CID 92857496

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)sulfanylethyl]piperazine?
The IUPAC name of 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)sulfanylethyl]piperazine (CID 4171312) is 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)sulfanylethyl]piperazine.
What is the SMILES notation for 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)sulfanylethyl]piperazine?
The canonical SMILES for 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)sulfanylethyl]piperazine is Fc1ccc(SCCN2CCN(C3Cc4ccc(F)cc4Sc4cc(F)c(Cl)cc43)CC2)cc1.
What is the InChIKey of 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)sulfanylethyl]piperazine?
The InChIKey is OYFJDTWCXNAORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N2S2/c27-22-15-21-24(13-17-1-2-19(29)14-25(17)34-26(21)16-23(22)30)32-9-7-31(8-10-32)11-12-33-20-5-3-18(28)4-6-20/h1-6,14-16,24H,7-13H2.
What are the key properties of 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)sulfanylethyl]piperazine?
1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)sulfanylethyl]piperazine has a molecular weight of 521.07 g/mol, XLogP of 6.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)sulfanylethyl]piperazine is sourced from PubChem (CID 4171312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).