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

C21H26Br2Cl2N2O2 — CID 68927096

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

1-[(4S,5R)-4-[(3,5-dibromophenyl)methoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine;dihydrochloride (PubChem CID 68927096) has the molecular formula C21H26Br2Cl2N2O2 and a molecular weight of 569.17 g/mol. Its IUPAC name is 1-[(4S,5R)-4-[(3,5-dibromophenyl)methoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine;dihydrochloride.

Molecular Properties

• Compound Name: 1-[(4S,5R)-4-[(3,5-dibromophenyl)methoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine;dihydrochloride
• PubChem CID: 68927096
• Molecular Formula: C21H26Br2Cl2N2O2
• Molecular Weight: 569.17 g/mol
• Exact Mass: 565.97
• IUPAC Name: 1-[(4S,5R)-4-[(3,5-dibromophenyl)methoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine;dihydrochloride
• SMILES: Brc1cc(Br)cc(CO[C@H]2CCOc3ccccc3[C@H]2N2CCNCC2)c1.Cl.Cl
• InChI: 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/t20-,21+;;/m0../s1
• InChIKey: PGKOWAQDAJBMQS-DDZPGPNZSA-N
• XLogP: 5.37
• TPSA: 33.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.17
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5R)-4-[(3,5-dibromophenyl)methoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine;dihydrochloride?

The IUPAC name of 1-[(4S,5R)-4-[(3,5-dibromophenyl)methoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine;dihydrochloride (CID 68927096) is 1-[(4S,5R)-4-[(3,5-dibromophenyl)methoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine;dihydrochloride.

What is the SMILES notation for 1-[(4S,5R)-4-[(3,5-dibromophenyl)methoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine;dihydrochloride?

The canonical SMILES for 1-[(4S,5R)-4-[(3,5-dibromophenyl)methoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine;dihydrochloride is Brc1cc(Br)cc(CO[C@H]2CCOc3ccccc3[C@H]2N2CCNCC2)c1.Cl.Cl.

What is the InChIKey of 1-[(4S,5R)-4-[(3,5-dibromophenyl)methoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine;dihydrochloride?

The InChIKey is PGKOWAQDAJBMQS-DDZPGPNZSA-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/t20-,21+;;/m0../s1.

What are the key properties of 1-[(4S,5R)-4-[(3,5-dibromophenyl)methoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine;dihydrochloride?

1-[(4S,5R)-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-[(4S,5R)-4-[(3,5-dibromophenyl)methoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine;dihydrochloride is sourced from PubChem (CID 68927096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).