1-(3-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine

C21H25FN2S — CID 3054168

IUPAC1-(3-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
SMILESCCc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccc(F)cc1S2
InChIInChI=1S/C21H25FN2S/c1-3-15-4-7-20-18(12-15)19(24-10-8-23(2)9-11-24)13-16-5-6-17(22)14-21(16)25-20/h4-7,12,14,19H,3,8-11,13H2,1-2H3
InChIKeyQAWPLLCAZZUCCZ-UHFFFAOYSA-N
MW356.51 g/mol
LogP4.38
Rot. Bonds2

About 1-(3-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine

1-(3-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine (PubChem CID 3054168) has the molecular formula C21H25FN2S and a molecular weight of 356.51 g/mol. Its IUPAC name is 1-(3-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine.

Molecular Properties

Compound Name1-(3-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
PubChem CID3054168
Molecular FormulaC21H25FN2S
Molecular Weight356.51 g/mol
Exact Mass356.17
IUPAC Name1-(3-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
SMILESCCc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccc(F)cc1S2
InChIInChI=1S/C21H25FN2S/c1-3-15-4-7-20-18(12-15)19(24-10-8-23(2)9-11-24)13-16-5-6-17(22)14-21(16)25-20/h4-7,12,14,19H,3,8-11,13H2,1-2H3
InChIKeyQAWPLLCAZZUCCZ-UHFFFAOYSA-N
XLogP4.38
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}

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Related Compounds

Methiothepin
CID 4106
4-(3-Fluoro-10,11-dihydro-8-(1-methylethyl)dibenzo(b,f)thiepin-10-yl)-1-piperazineethanol
CID 115193
1-methyl-4-[(5~{S})-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
CID 7059581
11-(4-Methylpiperazin-1-yl)-10,11-dihydrodibenzo[b,f]thiepine-2-carbonitrile
CID 34580
1-Methyl-4-[3-(5-methylthiophen-2-yl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
CID 49781448
1-Methyl-4-(3-phenyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
CID 49781453
1-Methyl-4-[3-(2-methylphenyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
CID 49781676
1-Methyl-4-[3-(3-methylphenyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
CID 49781677
1-Methyl-4-[3-(4-methylphenyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
CID 49781678
1-[3-(2,6-Dimethylphenyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine
CID 49781680
N-[[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methyl]acetamide
CID 49781892
N-[[(5R)-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methyl]acetamide
CID 49782791

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The IUPAC name of 1-(3-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine (CID 3054168) is 1-(3-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine.
What is the SMILES notation for 1-(3-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The canonical SMILES for 1-(3-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine is CCc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccc(F)cc1S2.
What is the InChIKey of 1-(3-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The InChIKey is QAWPLLCAZZUCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2S/c1-3-15-4-7-20-18(12-15)19(24-10-8-23(2)9-11-24)13-16-5-6-17(22)14-21(16)25-20/h4-7,12,14,19H,3,8-11,13H2,1-2H3.
What are the key properties of 1-(3-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
1-(3-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine has a molecular weight of 356.51 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine is sourced from PubChem (CID 3054168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).