1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-4-[(3-phenylphenyl)methyl]piperazine

C26H28N2O2 — CID 10873075

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-4-[(3-phenylphenyl)methyl]piperazine
SMILESc1ccc(-c2cccc(CN3CCN(c4cccc5c4OCCCO5)CC3)c2)cc1
InChIInChI=1S/C26H28N2O2/c1-2-8-22(9-3-1)23-10-4-7-21(19-23)20-27-13-15-28(16-14-27)24-11-5-12-25-26(24)30-18-6-17-29-25/h1-5,7-12,19H,6,13-18,20H2
InChIKeyRFGXYKAOCGMSHI-UHFFFAOYSA-N
MW400.52 g/mol
LogP4.84
Rot. Bonds4

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-4-[(3-phenylphenyl)methyl]piperazine

1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-4-[(3-phenylphenyl)methyl]piperazine (PubChem CID 10873075) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-4-[(3-phenylphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-4-[(3-phenylphenyl)methyl]piperazine
PubChem CID10873075
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-4-[(3-phenylphenyl)methyl]piperazine
SMILESc1ccc(-c2cccc(CN3CCN(c4cccc5c4OCCCO5)CC3)c2)cc1
InChIInChI=1S/C26H28N2O2/c1-2-8-22(9-3-1)23-10-4-7-21(19-23)20-27-13-15-28(16-14-27)24-11-5-12-25-26(24)30-18-6-17-29-25/h1-5,7-12,19H,6,13-18,20H2
InChIKeyRFGXYKAOCGMSHI-UHFFFAOYSA-N
XLogP4.84
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-4-[(3-phenylphenyl)methyl]piperazine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-4-[(3-phenylphenyl)methyl]piperazine (CID 10873075) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-4-[(3-phenylphenyl)methyl]piperazine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-4-[(3-phenylphenyl)methyl]piperazine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-4-[(3-phenylphenyl)methyl]piperazine is c1ccc(-c2cccc(CN3CCN(c4cccc5c4OCCCO5)CC3)c2)cc1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-4-[(3-phenylphenyl)methyl]piperazine?
The InChIKey is RFGXYKAOCGMSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-2-8-22(9-3-1)23-10-4-7-21(19-23)20-27-13-15-28(16-14-27)24-11-5-12-25-26(24)30-18-6-17-29-25/h1-5,7-12,19H,6,13-18,20H2.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-4-[(3-phenylphenyl)methyl]piperazine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-4-[(3-phenylphenyl)methyl]piperazine has a molecular weight of 400.52 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-4-[(3-phenylphenyl)methyl]piperazine is sourced from PubChem (CID 10873075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).