1-(8-fluoro-3,5-dihydro-2H-1,4-benzodioxepin-7-yl)piperazine

C13H17FN2O2 — CID 20785367

IUPAC1-(8-fluoro-3,5-dihydro-2H-1,4-benzodioxepin-7-yl)piperazine
SMILESFc1cc2c(cc1N1CCNCC1)COCCO2
InChIInChI=1S/C13H17FN2O2/c14-11-8-13-10(9-17-5-6-18-13)7-12(11)16-3-1-15-2-4-16/h7-8,15H,1-6,9H2
InChIKeySCINWVQWWYXSKW-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.14
Rot. Bonds1

About 1-(8-fluoro-3,5-dihydro-2H-1,4-benzodioxepin-7-yl)piperazine

1-(8-fluoro-3,5-dihydro-2H-1,4-benzodioxepin-7-yl)piperazine (PubChem CID 20785367) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is 1-(8-fluoro-3,5-dihydro-2H-1,4-benzodioxepin-7-yl)piperazine.

Molecular Properties

Compound Name1-(8-fluoro-3,5-dihydro-2H-1,4-benzodioxepin-7-yl)piperazine
PubChem CID20785367
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name1-(8-fluoro-3,5-dihydro-2H-1,4-benzodioxepin-7-yl)piperazine
SMILESFc1cc2c(cc1N1CCNCC1)COCCO2
InChIInChI=1S/C13H17FN2O2/c14-11-8-13-10(9-17-5-6-18-13)7-12(11)16-3-1-15-2-4-16/h7-8,15H,1-6,9H2
InChIKeySCINWVQWWYXSKW-UHFFFAOYSA-N
XLogP1.14
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(8-fluoro-3,5-dihydro-2H-1,4-benzodioxepin-7-yl)piperazine?
The IUPAC name of 1-(8-fluoro-3,5-dihydro-2H-1,4-benzodioxepin-7-yl)piperazine (CID 20785367) is 1-(8-fluoro-3,5-dihydro-2H-1,4-benzodioxepin-7-yl)piperazine.
What is the SMILES notation for 1-(8-fluoro-3,5-dihydro-2H-1,4-benzodioxepin-7-yl)piperazine?
The canonical SMILES for 1-(8-fluoro-3,5-dihydro-2H-1,4-benzodioxepin-7-yl)piperazine is Fc1cc2c(cc1N1CCNCC1)COCCO2.
What is the InChIKey of 1-(8-fluoro-3,5-dihydro-2H-1,4-benzodioxepin-7-yl)piperazine?
The InChIKey is SCINWVQWWYXSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c14-11-8-13-10(9-17-5-6-18-13)7-12(11)16-3-1-15-2-4-16/h7-8,15H,1-6,9H2.
What are the key properties of 1-(8-fluoro-3,5-dihydro-2H-1,4-benzodioxepin-7-yl)piperazine?
1-(8-fluoro-3,5-dihydro-2H-1,4-benzodioxepin-7-yl)piperazine has a molecular weight of 252.29 g/mol, XLogP of 1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-fluoro-3,5-dihydro-2H-1,4-benzodioxepin-7-yl)piperazine is sourced from PubChem (CID 20785367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).