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

C25H21N5O4 — CID 53301629

IUPAC3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
SMILESCOc1ccc(CN2C(=O)c3ccccc3C2c2nnnn2-c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C25H21N5O4/c1-32-18-9-6-16(7-10-18)15-29-23(19-4-2-3-5-20(19)25(29)31)24-26-27-28-30(24)17-8-11-21-22(14-17)34-13-12-33-21/h2-11,14,23H,12-13,15H2,1H3
InChIKeyBZVCWNXOIQQIPD-UHFFFAOYSA-N
MW455.47 g/mol
LogP3.19
Rot. Bonds5

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

3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one (PubChem CID 53301629) has the molecular formula C25H21N5O4 and a molecular weight of 455.47 g/mol. Its IUPAC name is 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
PubChem CID53301629
Molecular FormulaC25H21N5O4
Molecular Weight455.47 g/mol
Exact Mass455.16
IUPAC Name3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
SMILESCOc1ccc(CN2C(=O)c3ccccc3C2c2nnnn2-c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C25H21N5O4/c1-32-18-9-6-16(7-10-18)15-29-23(19-4-2-3-5-20(19)25(29)31)24-26-27-28-30(24)17-8-11-21-22(14-17)34-13-12-33-21/h2-11,14,23H,12-13,15H2,1H3
InChIKeyBZVCWNXOIQQIPD-UHFFFAOYSA-N
XLogP3.19
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 53.19
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-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one (CID 53301629) is 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one is COc1ccc(CN2C(=O)c3ccccc3C2c2nnnn2-c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one?
The InChIKey is BZVCWNXOIQQIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O4/c1-32-18-9-6-16(7-10-18)15-29-23(19-4-2-3-5-20(19)25(29)31)24-26-27-28-30(24)17-8-11-21-22(14-17)34-13-12-33-21/h2-11,14,23H,12-13,15H2,1H3.
What are the key properties of 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one?
3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one has a molecular weight of 455.47 g/mol, XLogP of 3.19, 5 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-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 53301629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).