3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-(furan-2-ylmethyl)-3H-isoindol-1-one

C22H17N5O4 — CID 53301624

IUPAC3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-(furan-2-ylmethyl)-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(c2nnnn2-c2ccc3c(c2)OCCO3)N1Cc1ccco1
InChIInChI=1S/C22H17N5O4/c28-22-17-6-2-1-5-16(17)20(26(22)13-15-4-3-9-29-15)21-23-24-25-27(21)14-7-8-18-19(12-14)31-11-10-30-18/h1-9,12,20H,10-11,13H2
InChIKeyZSUWPKCVZUSFNH-UHFFFAOYSA-N
MW415.41 g/mol
LogP2.77
Rot. Bonds4

About 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-(furan-2-ylmethyl)-3H-isoindol-1-one

3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-(furan-2-ylmethyl)-3H-isoindol-1-one (PubChem CID 53301624) has the molecular formula C22H17N5O4 and a molecular weight of 415.41 g/mol. Its IUPAC name is 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-(furan-2-ylmethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-(furan-2-ylmethyl)-3H-isoindol-1-one
PubChem CID53301624
Molecular FormulaC22H17N5O4
Molecular Weight415.41 g/mol
Exact Mass415.13
IUPAC Name3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-(furan-2-ylmethyl)-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(c2nnnn2-c2ccc3c(c2)OCCO3)N1Cc1ccco1
InChIInChI=1S/C22H17N5O4/c28-22-17-6-2-1-5-16(17)20(26(22)13-15-4-3-9-29-15)21-23-24-25-27(21)14-7-8-18-19(12-14)31-11-10-30-18/h1-9,12,20H,10-11,13H2
InChIKeyZSUWPKCVZUSFNH-UHFFFAOYSA-N
XLogP2.77
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-(furan-2-ylmethyl)-3H-isoindol-1-one?
The IUPAC name of 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-(furan-2-ylmethyl)-3H-isoindol-1-one (CID 53301624) is 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-(furan-2-ylmethyl)-3H-isoindol-1-one.
What is the SMILES notation for 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-(furan-2-ylmethyl)-3H-isoindol-1-one?
The canonical SMILES for 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-(furan-2-ylmethyl)-3H-isoindol-1-one is O=C1c2ccccc2C(c2nnnn2-c2ccc3c(c2)OCCO3)N1Cc1ccco1.
What is the InChIKey of 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-(furan-2-ylmethyl)-3H-isoindol-1-one?
The InChIKey is ZSUWPKCVZUSFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O4/c28-22-17-6-2-1-5-16(17)20(26(22)13-15-4-3-9-29-15)21-23-24-25-27(21)14-7-8-18-19(12-14)31-11-10-30-18/h1-9,12,20H,10-11,13H2.
What are the key properties of 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-(furan-2-ylmethyl)-3H-isoindol-1-one?
3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-(furan-2-ylmethyl)-3H-isoindol-1-one has a molecular weight of 415.41 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-(furan-2-ylmethyl)-3H-isoindol-1-one is sourced from PubChem (CID 53301624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).