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

C21H25FN2OS — CID 3054170

IUPAC1-(3-ethoxy-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
SMILESCCOc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccc(F)cc1S2
InChIInChI=1S/C21H25FN2OS/c1-3-25-17-6-7-20-18(14-17)19(24-10-8-23(2)9-11-24)12-15-4-5-16(22)13-21(15)26-20/h4-7,13-14,19H,3,8-12H2,1-2H3
InChIKeyJLIBHWZRKUAMOT-UHFFFAOYSA-N
MW372.51 g/mol
LogP4.22
Rot. Bonds3

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

1-(3-ethoxy-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine (PubChem CID 3054170) has the molecular formula C21H25FN2OS and a molecular weight of 372.51 g/mol. Its IUPAC name is 1-(3-ethoxy-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine.

Molecular Properties

Compound Name1-(3-ethoxy-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
PubChem CID3054170
Molecular FormulaC21H25FN2OS
Molecular Weight372.51 g/mol
Exact Mass372.17
IUPAC Name1-(3-ethoxy-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
SMILESCCOc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccc(F)cc1S2
InChIInChI=1S/C21H25FN2OS/c1-3-25-17-6-7-20-18(14-17)19(24-10-8-23(2)9-11-24)12-15-4-5-16(22)13-21(15)26-20/h4-7,13-14,19H,3,8-12H2,1-2H3
InChIKeyJLIBHWZRKUAMOT-UHFFFAOYSA-N
XLogP4.22
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The IUPAC name of 1-(3-ethoxy-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine (CID 3054170) is 1-(3-ethoxy-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine.
What is the SMILES notation for 1-(3-ethoxy-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The canonical SMILES for 1-(3-ethoxy-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine is CCOc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccc(F)cc1S2.
What is the InChIKey of 1-(3-ethoxy-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The InChIKey is JLIBHWZRKUAMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2OS/c1-3-25-17-6-7-20-18(14-17)19(24-10-8-23(2)9-11-24)12-15-4-5-16(22)13-21(15)26-20/h4-7,13-14,19H,3,8-12H2,1-2H3.
What are the key properties of 1-(3-ethoxy-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
1-(3-ethoxy-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine has a molecular weight of 372.51 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine is sourced from PubChem (CID 3054170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).