2-[4-(9-fluoro-3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol

C21H25FN2OS — CID 12520152

IUPAC2-[4-(9-fluoro-3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
SMILESCc1ccc2c(c1)C(N1CCN(CCO)CC1)Cc1ccc(F)cc1S2
InChIInChI=1S/C21H25FN2OS/c1-15-2-5-20-18(12-15)19(24-8-6-23(7-9-24)10-11-25)13-16-3-4-17(22)14-21(16)26-20/h2-5,12,14,19,25H,6-11,13H2,1H3
InChIKeyNGEOXZLKAAJWOG-UHFFFAOYSA-N
MW372.51 g/mol
LogP3.49
Rot. Bonds3

About 2-[4-(9-fluoro-3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol

2-[4-(9-fluoro-3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol (PubChem CID 12520152) has the molecular formula C21H25FN2OS and a molecular weight of 372.51 g/mol. Its IUPAC name is 2-[4-(9-fluoro-3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(9-fluoro-3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
PubChem CID12520152
Molecular FormulaC21H25FN2OS
Molecular Weight372.51 g/mol
Exact Mass372.17
IUPAC Name2-[4-(9-fluoro-3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
SMILESCc1ccc2c(c1)C(N1CCN(CCO)CC1)Cc1ccc(F)cc1S2
InChIInChI=1S/C21H25FN2OS/c1-15-2-5-20-18(12-15)19(24-8-6-23(7-9-24)10-11-25)13-16-3-4-17(22)14-21(16)26-20/h2-5,12,14,19,25H,6-11,13H2,1H3
InChIKeyNGEOXZLKAAJWOG-UHFFFAOYSA-N
XLogP3.49
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(9-fluoro-3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-Methyl-4-(3-phenyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
CID 49781453
1-Methyl-4-[3-(3-methylphenyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
CID 49781677
[5-(4-Methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methanamine
CID 52942381
1-(10,11-Dihydrodibenzo(b,f)thiepin-10-yl)-4-methylpiperazine
CID 107593
2-{4-[1-(4-Benzenesulfonyl-phenyl)-ethyl]-piperazin-1-yl}-ethanol
CID 44312152
Piperazine, 1-(10,11-dihydro-6-fluorodibenzo(b,f)thiepin-10-yl)-4-methyl-
CID 88315
2-Oxazolidinone, 3-(2-(4-(8-fluoro-2-methyl-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)ethyl)-, (+-)-
CID 3042509
1-Piperazineethanol, 4-(bis(4-fluorophenyl)methyl)-alpha-((phenylthio)methyl)-
CID 3072744
Vufb 10662
CID 6444380
1-(3-Ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 3054168

Frequently Asked Questions

What is the IUPAC name of 2-[4-(9-fluoro-3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-(9-fluoro-3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol (CID 12520152) is 2-[4-(9-fluoro-3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-(9-fluoro-3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-(9-fluoro-3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol is Cc1ccc2c(c1)C(N1CCN(CCO)CC1)Cc1ccc(F)cc1S2.
What is the InChIKey of 2-[4-(9-fluoro-3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol?
The InChIKey is NGEOXZLKAAJWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2OS/c1-15-2-5-20-18(12-15)19(24-8-6-23(7-9-24)10-11-25)13-16-3-4-17(22)14-21(16)26-20/h2-5,12,14,19,25H,6-11,13H2,1H3.
What are the key properties of 2-[4-(9-fluoro-3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol?
2-[4-(9-fluoro-3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol has a molecular weight of 372.51 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9-fluoro-3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol is sourced from PubChem (CID 12520152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).