4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-2-one

C18H17ClN2OS — CID 50851956

IUPAC4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-2-one
SMILESO=C1CN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CCN1
InChIInChI=1S/C18H17ClN2OS/c19-13-5-6-17-14(10-13)15(21-8-7-20-18(22)11-21)9-12-3-1-2-4-16(12)23-17/h1-6,10,15H,7-9,11H2,(H,20,22)
InChIKeyPNIAPNIOQWLLFL-UHFFFAOYSA-N
MW344.87 g/mol
LogP3.52
Rot. Bonds1

About 4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-2-one

4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-2-one (PubChem CID 50851956) has the molecular formula C18H17ClN2OS and a molecular weight of 344.87 g/mol. Its IUPAC name is 4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-2-one.

Molecular Properties

Compound Name4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-2-one
PubChem CID50851956
Molecular FormulaC18H17ClN2OS
Molecular Weight344.87 g/mol
Exact Mass344.08
IUPAC Name4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-2-one
SMILESO=C1CN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CCN1
InChIInChI=1S/C18H17ClN2OS/c19-13-5-6-17-14(10-13)15(21-8-7-20-18(22)11-21)9-12-3-1-2-4-16(12)23-17/h1-6,10,15H,7-9,11H2,(H,20,22)
InChIKeyPNIAPNIOQWLLFL-UHFFFAOYSA-N
XLogP3.52
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.87
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-2-one?
The IUPAC name of 4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-2-one (CID 50851956) is 4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-2-one.
What is the SMILES notation for 4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-2-one?
The canonical SMILES for 4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-2-one is O=C1CN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CCN1.
What is the InChIKey of 4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-2-one?
The InChIKey is PNIAPNIOQWLLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2OS/c19-13-5-6-17-14(10-13)15(21-8-7-20-18(22)11-21)9-12-3-1-2-4-16(12)23-17/h1-6,10,15H,7-9,11H2,(H,20,22).
What are the key properties of 4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-2-one?
4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-2-one has a molecular weight of 344.87 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-2-one is sourced from PubChem (CID 50851956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).