1,5-dihydro-2,4-benzodioxepin-3-ylmethyl(furan-2-ylmethyl)azanium

C15H18NO3+ — CID 3394360

IUPAC1,5-dihydro-2,4-benzodioxepin-3-ylmethyl(furan-2-ylmethyl)azanium
SMILESc1coc(C[NH2+]CC2OCc3ccccc3CO2)c1
InChIInChI=1S/C15H17NO3/c1-2-5-13-11-19-15(18-10-12(13)4-1)9-16-8-14-6-3-7-17-14/h1-7,15-16H,8-11H2/p+1
InChIKeyBFWYUNAKVHMCCE-UHFFFAOYSA-O
MW260.31 g/mol
LogP1.42
Rot. Bonds4

About 1,5-dihydro-2,4-benzodioxepin-3-ylmethyl(furan-2-ylmethyl)azanium

1,5-dihydro-2,4-benzodioxepin-3-ylmethyl(furan-2-ylmethyl)azanium (PubChem CID 3394360) has the molecular formula C15H18NO3+ and a molecular weight of 260.31 g/mol. Its IUPAC name is 1,5-dihydro-2,4-benzodioxepin-3-ylmethyl(furan-2-ylmethyl)azanium.

Molecular Properties

Compound Name1,5-dihydro-2,4-benzodioxepin-3-ylmethyl(furan-2-ylmethyl)azanium
PubChem CID3394360
Molecular FormulaC15H18NO3+
Molecular Weight260.31 g/mol
Exact Mass260.13
IUPAC Name1,5-dihydro-2,4-benzodioxepin-3-ylmethyl(furan-2-ylmethyl)azanium
SMILESc1coc(C[NH2+]CC2OCc3ccccc3CO2)c1
InChIInChI=1S/C15H17NO3/c1-2-5-13-11-19-15(18-10-12(13)4-1)9-16-8-14-6-3-7-17-14/h1-7,15-16H,8-11H2/p+1
InChIKeyBFWYUNAKVHMCCE-UHFFFAOYSA-O
XLogP1.42
TPSA48.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 777691
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CID 18548

Frequently Asked Questions

What is the IUPAC name of 1,5-dihydro-2,4-benzodioxepin-3-ylmethyl(furan-2-ylmethyl)azanium?
The IUPAC name of 1,5-dihydro-2,4-benzodioxepin-3-ylmethyl(furan-2-ylmethyl)azanium (CID 3394360) is 1,5-dihydro-2,4-benzodioxepin-3-ylmethyl(furan-2-ylmethyl)azanium.
What is the SMILES notation for 1,5-dihydro-2,4-benzodioxepin-3-ylmethyl(furan-2-ylmethyl)azanium?
The canonical SMILES for 1,5-dihydro-2,4-benzodioxepin-3-ylmethyl(furan-2-ylmethyl)azanium is c1coc(C[NH2+]CC2OCc3ccccc3CO2)c1.
What is the InChIKey of 1,5-dihydro-2,4-benzodioxepin-3-ylmethyl(furan-2-ylmethyl)azanium?
The InChIKey is BFWYUNAKVHMCCE-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H17NO3/c1-2-5-13-11-19-15(18-10-12(13)4-1)9-16-8-14-6-3-7-17-14/h1-7,15-16H,8-11H2/p+1.
What are the key properties of 1,5-dihydro-2,4-benzodioxepin-3-ylmethyl(furan-2-ylmethyl)azanium?
1,5-dihydro-2,4-benzodioxepin-3-ylmethyl(furan-2-ylmethyl)azanium has a molecular weight of 260.31 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dihydro-2,4-benzodioxepin-3-ylmethyl(furan-2-ylmethyl)azanium is sourced from PubChem (CID 3394360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).