ethyl 4-(3-chloro-8-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine-1-carboxylate

C21H22ClFN2O2S — CID 21416190

IUPACethyl 4-(3-chloro-8-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2Cc3cc(Cl)ccc3Sc3ccc(F)cc32)CC1
InChIInChI=1S/C21H22ClFN2O2S/c1-2-27-21(26)25-9-7-24(8-10-25)18-12-14-11-15(22)3-5-19(14)28-20-6-4-16(23)13-17(18)20/h3-6,11,13,18H,2,7-10,12H2,1H3
InChIKeyUIVJSHBJCUAINC-UHFFFAOYSA-N
MW420.94 g/mol
LogP5.00
Rot. Bonds2

About ethyl 4-(3-chloro-8-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine-1-carboxylate

ethyl 4-(3-chloro-8-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine-1-carboxylate (PubChem CID 21416190) has the molecular formula C21H22ClFN2O2S and a molecular weight of 420.94 g/mol. Its IUPAC name is ethyl 4-(3-chloro-8-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-chloro-8-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine-1-carboxylate
PubChem CID21416190
Molecular FormulaC21H22ClFN2O2S
Molecular Weight420.94 g/mol
Exact Mass420.11
IUPAC Nameethyl 4-(3-chloro-8-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2Cc3cc(Cl)ccc3Sc3ccc(F)cc32)CC1
InChIInChI=1S/C21H22ClFN2O2S/c1-2-27-21(26)25-9-7-24(8-10-25)18-12-14-11-15(22)3-5-19(14)28-20-6-4-16(23)13-17(18)20/h3-6,11,13,18H,2,7-10,12H2,1H3
InChIKeyUIVJSHBJCUAINC-UHFFFAOYSA-N
XLogP5.00
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.94
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chloro-8-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(3-chloro-8-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine-1-carboxylate (CID 21416190) is ethyl 4-(3-chloro-8-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(3-chloro-8-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(3-chloro-8-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C2Cc3cc(Cl)ccc3Sc3ccc(F)cc32)CC1.
What is the InChIKey of ethyl 4-(3-chloro-8-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine-1-carboxylate?
The InChIKey is UIVJSHBJCUAINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O2S/c1-2-27-21(26)25-9-7-24(8-10-25)18-12-14-11-15(22)3-5-19(14)28-20-6-4-16(23)13-17(18)20/h3-6,11,13,18H,2,7-10,12H2,1H3.
What are the key properties of ethyl 4-(3-chloro-8-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine-1-carboxylate?
ethyl 4-(3-chloro-8-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine-1-carboxylate has a molecular weight of 420.94 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chloro-8-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine-1-carboxylate is sourced from PubChem (CID 21416190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).