4-(2-bromo-4H-thieno[3,2-c][1]benzoxepin-10-ylidene)-1-methylpiperidine;hydrobromide

C18H19Br2NOS — CID 161222996

IUPAC4-(2-bromo-4H-thieno[3,2-c][1]benzoxepin-10-ylidene)-1-methylpiperidine;hydrobromide
SMILESBr.CN1CCC(=C2c3ccccc3OCc3cc(Br)sc32)CC1
InChIInChI=1S/C18H18BrNOS.BrH/c1-20-8-6-12(7-9-20)17-14-4-2-3-5-15(14)21-11-13-10-16(19)22-18(13)17;/h2-5,10H,6-9,11H2,1H3;1H
InChIKeyRCEWLPONZJHFNM-UHFFFAOYSA-N
MW457.23 g/mol
LogP5.51
Rot. Bonds

About 4-(2-bromo-4H-thieno[3,2-c][1]benzoxepin-10-ylidene)-1-methylpiperidine;hydrobromide

4-(2-bromo-4H-thieno[3,2-c][1]benzoxepin-10-ylidene)-1-methylpiperidine;hydrobromide (PubChem CID 161222996) has the molecular formula C18H19Br2NOS and a molecular weight of 457.23 g/mol. Its IUPAC name is 4-(2-bromo-4H-thieno[3,2-c][1]benzoxepin-10-ylidene)-1-methylpiperidine;hydrobromide.

Molecular Properties

Compound Name4-(2-bromo-4H-thieno[3,2-c][1]benzoxepin-10-ylidene)-1-methylpiperidine;hydrobromide
PubChem CID161222996
Molecular FormulaC18H19Br2NOS
Molecular Weight457.23 g/mol
Exact Mass454.96
IUPAC Name4-(2-bromo-4H-thieno[3,2-c][1]benzoxepin-10-ylidene)-1-methylpiperidine;hydrobromide
SMILESBr.CN1CCC(=C2c3ccccc3OCc3cc(Br)sc32)CC1
InChIInChI=1S/C18H18BrNOS.BrH/c1-20-8-6-12(7-9-20)17-14-4-2-3-5-15(14)21-11-13-10-16(19)22-18(13)17;/h2-5,10H,6-9,11H2,1H3;1H
InChIKeyRCEWLPONZJHFNM-UHFFFAOYSA-N
XLogP5.51
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.23
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4H-thieno[3,2-c][1]benzoxepin-10-ylidene)-1-methylpiperidine;hydrobromide?
The IUPAC name of 4-(2-bromo-4H-thieno[3,2-c][1]benzoxepin-10-ylidene)-1-methylpiperidine;hydrobromide (CID 161222996) is 4-(2-bromo-4H-thieno[3,2-c][1]benzoxepin-10-ylidene)-1-methylpiperidine;hydrobromide.
What is the SMILES notation for 4-(2-bromo-4H-thieno[3,2-c][1]benzoxepin-10-ylidene)-1-methylpiperidine;hydrobromide?
The canonical SMILES for 4-(2-bromo-4H-thieno[3,2-c][1]benzoxepin-10-ylidene)-1-methylpiperidine;hydrobromide is Br.CN1CCC(=C2c3ccccc3OCc3cc(Br)sc32)CC1.
What is the InChIKey of 4-(2-bromo-4H-thieno[3,2-c][1]benzoxepin-10-ylidene)-1-methylpiperidine;hydrobromide?
The InChIKey is RCEWLPONZJHFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNOS.BrH/c1-20-8-6-12(7-9-20)17-14-4-2-3-5-15(14)21-11-13-10-16(19)22-18(13)17;/h2-5,10H,6-9,11H2,1H3;1H.
What are the key properties of 4-(2-bromo-4H-thieno[3,2-c][1]benzoxepin-10-ylidene)-1-methylpiperidine;hydrobromide?
4-(2-bromo-4H-thieno[3,2-c][1]benzoxepin-10-ylidene)-1-methylpiperidine;hydrobromide has a molecular weight of 457.23 g/mol, XLogP of 5.51, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4H-thieno[3,2-c][1]benzoxepin-10-ylidene)-1-methylpiperidine;hydrobromide is sourced from PubChem (CID 161222996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).