1-(7-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazine

C14H19ClN2O — CID 82246990

IUPAC1-(7-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazine
SMILESClc1ccc2c(c1)C(N1CCNCC1)CCCO2
InChIInChI=1S/C14H19ClN2O/c15-11-3-4-14-12(10-11)13(2-1-9-18-14)17-7-5-16-6-8-17/h3-4,10,13,16H,1-2,5-9H2
InChIKeyGWNXQQNQHKHQGW-UHFFFAOYSA-N
MW266.77 g/mol
LogP2.46
Rot. Bonds1

About 1-(7-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazine

1-(7-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazine (PubChem CID 82246990) has the molecular formula C14H19ClN2O and a molecular weight of 266.77 g/mol. Its IUPAC name is 1-(7-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazine.

Molecular Properties

Compound Name1-(7-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazine
PubChem CID82246990
Molecular FormulaC14H19ClN2O
Molecular Weight266.77 g/mol
Exact Mass266.12
IUPAC Name1-(7-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazine
SMILESClc1ccc2c(c1)C(N1CCNCC1)CCCO2
InChIInChI=1S/C14H19ClN2O/c15-11-3-4-14-12(10-11)13(2-1-9-18-14)17-7-5-16-6-8-17/h3-4,10,13,16H,1-2,5-9H2
InChIKeyGWNXQQNQHKHQGW-UHFFFAOYSA-N
XLogP2.46
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazine?
The IUPAC name of 1-(7-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazine (CID 82246990) is 1-(7-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazine.
What is the SMILES notation for 1-(7-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazine?
The canonical SMILES for 1-(7-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazine is Clc1ccc2c(c1)C(N1CCNCC1)CCCO2.
What is the InChIKey of 1-(7-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazine?
The InChIKey is GWNXQQNQHKHQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O/c15-11-3-4-14-12(10-11)13(2-1-9-18-14)17-7-5-16-6-8-17/h3-4,10,13,16H,1-2,5-9H2.
What are the key properties of 1-(7-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazine?
1-(7-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazine has a molecular weight of 266.77 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazine is sourced from PubChem (CID 82246990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).