1-[4-[(3,5-dibromophenyl)methoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine;dihydrochloride

C21H26Br2Cl2N2O2 — CID 68920566

IUPAC1-[4-[(3,5-dibromophenyl)methoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine;dihydrochloride
SMILESBrc1cc(Br)cc(COC2CCOc3ccccc3C2N2CCNCC2)c1.Cl.Cl
InChIInChI=1S/C21H24Br2N2O2.2ClH/c22-16-11-15(12-17(23)13-16)14-27-20-5-10-26-19-4-2-1-3-18(19)21(20)25-8-6-24-7-9-25;;/h1-4,11-13,20-21,24H,5-10,14H2;2*1H
InChIKeyPGKOWAQDAJBMQS-UHFFFAOYSA-N
MW569.17 g/mol
LogP5.37
Rot. Bonds4

About 1-[4-[(3,5-dibromophenyl)methoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine;dihydrochloride

1-[4-[(3,5-dibromophenyl)methoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine;dihydrochloride (PubChem CID 68920566) has the molecular formula C21H26Br2Cl2N2O2 and a molecular weight of 569.17 g/mol. Its IUPAC name is 1-[4-[(3,5-dibromophenyl)methoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[4-[(3,5-dibromophenyl)methoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine;dihydrochloride
PubChem CID68920566
Molecular FormulaC21H26Br2Cl2N2O2
Molecular Weight569.17 g/mol
Exact Mass565.97
IUPAC Name1-[4-[(3,5-dibromophenyl)methoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine;dihydrochloride
SMILESBrc1cc(Br)cc(COC2CCOc3ccccc3C2N2CCNCC2)c1.Cl.Cl
InChIInChI=1S/C21H24Br2N2O2.2ClH/c22-16-11-15(12-17(23)13-16)14-27-20-5-10-26-19-4-2-1-3-18(19)21(20)25-8-6-24-7-9-25;;/h1-4,11-13,20-21,24H,5-10,14H2;2*1H
InChIKeyPGKOWAQDAJBMQS-UHFFFAOYSA-N
XLogP5.37
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.17
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,5-dibromophenyl)methoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine;dihydrochloride?
The IUPAC name of 1-[4-[(3,5-dibromophenyl)methoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine;dihydrochloride (CID 68920566) is 1-[4-[(3,5-dibromophenyl)methoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[4-[(3,5-dibromophenyl)methoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine;dihydrochloride?
The canonical SMILES for 1-[4-[(3,5-dibromophenyl)methoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine;dihydrochloride is Brc1cc(Br)cc(COC2CCOc3ccccc3C2N2CCNCC2)c1.Cl.Cl.
What is the InChIKey of 1-[4-[(3,5-dibromophenyl)methoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine;dihydrochloride?
The InChIKey is PGKOWAQDAJBMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Br2N2O2.2ClH/c22-16-11-15(12-17(23)13-16)14-27-20-5-10-26-19-4-2-1-3-18(19)21(20)25-8-6-24-7-9-25;;/h1-4,11-13,20-21,24H,5-10,14H2;2*1H.
What are the key properties of 1-[4-[(3,5-dibromophenyl)methoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine;dihydrochloride?
1-[4-[(3,5-dibromophenyl)methoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine;dihydrochloride has a molecular weight of 569.17 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,5-dibromophenyl)methoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine;dihydrochloride is sourced from PubChem (CID 68920566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).