1-(3-fluoro-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine

C20H23FN2S — CID 21449884

IUPAC1-(3-fluoro-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
SMILESCc1ccc2c(c1)CC(N1CCN(C)CC1)c1cc(F)ccc1S2
InChIInChI=1S/C20H23FN2S/c1-14-3-5-19-15(11-14)12-18(23-9-7-22(2)8-10-23)17-13-16(21)4-6-20(17)24-19/h3-6,11,13,18H,7-10,12H2,1-2H3
InChIKeyOUTDGHMACZABOE-UHFFFAOYSA-N
MW342.48 g/mol
LogP4.13
Rot. Bonds1

About 1-(3-fluoro-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine

1-(3-fluoro-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine (PubChem CID 21449884) has the molecular formula C20H23FN2S and a molecular weight of 342.48 g/mol. Its IUPAC name is 1-(3-fluoro-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine.

Molecular Properties

Compound Name1-(3-fluoro-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
PubChem CID21449884
Molecular FormulaC20H23FN2S
Molecular Weight342.48 g/mol
Exact Mass342.16
IUPAC Name1-(3-fluoro-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
SMILESCc1ccc2c(c1)CC(N1CCN(C)CC1)c1cc(F)ccc1S2
InChIInChI=1S/C20H23FN2S/c1-14-3-5-19-15(11-14)12-18(23-9-7-22(2)8-10-23)17-13-16(21)4-6-20(17)24-19/h3-6,11,13,18H,7-10,12H2,1-2H3
InChIKeyOUTDGHMACZABOE-UHFFFAOYSA-N
XLogP4.13
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3-fluoro-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine with MolForge

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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-fluoro-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The IUPAC name of 1-(3-fluoro-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine (CID 21449884) is 1-(3-fluoro-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine.
What is the SMILES notation for 1-(3-fluoro-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The canonical SMILES for 1-(3-fluoro-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine is Cc1ccc2c(c1)CC(N1CCN(C)CC1)c1cc(F)ccc1S2.
What is the InChIKey of 1-(3-fluoro-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The InChIKey is OUTDGHMACZABOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2S/c1-14-3-5-19-15(11-14)12-18(23-9-7-22(2)8-10-23)17-13-16(21)4-6-20(17)24-19/h3-6,11,13,18H,7-10,12H2,1-2H3.
What are the key properties of 1-(3-fluoro-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
1-(3-fluoro-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine has a molecular weight of 342.48 g/mol, XLogP of 4.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine is sourced from PubChem (CID 21449884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).