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

C26H26ClFN2OS — CID 3060051

IUPAC1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenoxy)ethyl]piperazine
SMILESFc1ccc(OCCN2CCN(C3Cc4ccccc4Sc4ccc(Cl)cc43)CC2)cc1
InChIInChI=1S/C26H26ClFN2OS/c27-20-5-10-26-23(18-20)24(17-19-3-1-2-4-25(19)32-26)30-13-11-29(12-14-30)15-16-31-22-8-6-21(28)7-9-22/h1-10,18,24H,11-17H2
InChIKeyDSZXQIYPWBQOEP-UHFFFAOYSA-N
MW469.03 g/mol
LogP5.92
Rot. Bonds5

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

1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenoxy)ethyl]piperazine (PubChem CID 3060051) has the molecular formula C26H26ClFN2OS and a molecular weight of 469.03 g/mol. Its IUPAC name is 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenoxy)ethyl]piperazine.

Molecular Properties

Compound Name1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenoxy)ethyl]piperazine
PubChem CID3060051
Molecular FormulaC26H26ClFN2OS
Molecular Weight469.03 g/mol
Exact Mass468.14
IUPAC Name1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenoxy)ethyl]piperazine
SMILESFc1ccc(OCCN2CCN(C3Cc4ccccc4Sc4ccc(Cl)cc43)CC2)cc1
InChIInChI=1S/C26H26ClFN2OS/c27-20-5-10-26-23(18-20)24(17-19-3-1-2-4-25(19)32-26)30-13-11-29(12-14-30)15-16-31-22-8-6-21(28)7-9-22/h1-10,18,24H,11-17H2
InChIKeyDSZXQIYPWBQOEP-UHFFFAOYSA-N
XLogP5.92
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.03
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)ethyl]piperazine;hydrochloride
CID 24842022
2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
CID 3038743
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(3-methoxypropyl)piperazine
CID 3063533
2-[4-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazin-1-yl]ethyl 2-phenoxyacetate
CID 1032864
2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl 2-hydroxy-2-phenylacetate
CID 3070440
2-[3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl]guanidine
CID 50851943
1-[4,4-bis(4-fluorophenyl)butyl]-4-(3,9-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
CID 4250456
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(2-phenylethyl)piperazine;methanesulfonic acid
CID 3042430
2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethyl 2-morpholin-4-ylacetate
CID 24840196
1,4-bis(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
CID 3055980
1-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazine
CID 9499645
2-[4-[(5S)-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl decanoate
CID 9499584

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenoxy)ethyl]piperazine?
The IUPAC name of 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenoxy)ethyl]piperazine (CID 3060051) is 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenoxy)ethyl]piperazine.
What is the SMILES notation for 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenoxy)ethyl]piperazine?
The canonical SMILES for 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenoxy)ethyl]piperazine is Fc1ccc(OCCN2CCN(C3Cc4ccccc4Sc4ccc(Cl)cc43)CC2)cc1.
What is the InChIKey of 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenoxy)ethyl]piperazine?
The InChIKey is DSZXQIYPWBQOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN2OS/c27-20-5-10-26-23(18-20)24(17-19-3-1-2-4-25(19)32-26)30-13-11-29(12-14-30)15-16-31-22-8-6-21(28)7-9-22/h1-10,18,24H,11-17H2.
What are the key properties of 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenoxy)ethyl]piperazine?
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenoxy)ethyl]piperazine has a molecular weight of 469.03 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenoxy)ethyl]piperazine is sourced from PubChem (CID 3060051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).