1-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine

C21H25FN2S — CID 4125011

IUPAC1-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
SMILESCC(C)c1ccc2c(c1)C(N1CCNCC1)Cc1ccc(F)cc1S2
InChIInChI=1S/C21H25FN2S/c1-14(2)15-4-6-20-18(11-15)19(24-9-7-23-8-10-24)12-16-3-5-17(22)13-21(16)25-20/h3-6,11,13-14,19,23H,7-10,12H2,1-2H3
InChIKeyAQGYXBXZRINPFW-UHFFFAOYSA-N
MW356.51 g/mol
LogP4.60
Rot. Bonds2

About 1-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine

1-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine (PubChem CID 4125011) has the molecular formula C21H25FN2S and a molecular weight of 356.51 g/mol. Its IUPAC name is 1-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine.

Molecular Properties

Compound Name1-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
PubChem CID4125011
Molecular FormulaC21H25FN2S
Molecular Weight356.51 g/mol
Exact Mass356.17
IUPAC Name1-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
SMILESCC(C)c1ccc2c(c1)C(N1CCNCC1)Cc1ccc(F)cc1S2
InChIInChI=1S/C21H25FN2S/c1-14(2)15-4-6-20-18(11-15)19(24-9-7-23-8-10-24)12-16-3-5-17(22)13-21(16)25-20/h3-6,11,13-14,19,23H,7-10,12H2,1-2H3
InChIKeyAQGYXBXZRINPFW-UHFFFAOYSA-N
XLogP4.60
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.60
H-Bond Donors ≤ 51
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

4-(3-Fluoro-10,11-dihydro-8-(1-methylethyl)dibenzo(b,f)thiepin-10-yl)-1-piperazineethanol
CID 115193
11-(4-Methylpiperazin-1-yl)-10,11-dihydrodibenzo[b,f]thiepine-2-carbonitrile
CID 34580
1-[10,11-Dihydro-8-(methylthio)dibenzo[b,f]thiepin-10-yl]piperazine
CID 213846
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
2-methyl-N-[[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methyl]propanamide
CID 49781893
2,2-dimethyl-N-[[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methyl]propanamide
CID 49781894
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-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
The IUPAC name of 1-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine (CID 4125011) is 1-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine.
What is the SMILES notation for 1-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
The canonical SMILES for 1-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine is CC(C)c1ccc2c(c1)C(N1CCNCC1)Cc1ccc(F)cc1S2.
What is the InChIKey of 1-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
The InChIKey is AQGYXBXZRINPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2S/c1-14(2)15-4-6-20-18(11-15)19(24-9-7-23-8-10-24)12-16-3-5-17(22)13-21(16)25-20/h3-6,11,13-14,19,23H,7-10,12H2,1-2H3.
What are the key properties of 1-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
1-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine has a molecular weight of 356.51 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine is sourced from PubChem (CID 4125011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).