3-(1-benzyltetrazol-5-yl)-2-(2-phenoxyethyl)-3H-isoindol-1-one

C24H21N5O2 — CID 53301680

IUPAC3-(1-benzyltetrazol-5-yl)-2-(2-phenoxyethyl)-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(c2nnnn2Cc2ccccc2)N1CCOc1ccccc1
InChIInChI=1S/C24H21N5O2/c30-24-21-14-8-7-13-20(21)22(28(24)15-16-31-19-11-5-2-6-12-19)23-25-26-27-29(23)17-18-9-3-1-4-10-18/h1-14,22H,15-17H2
InChIKeyAWGVHBOXXVRNBD-UHFFFAOYSA-N
MW411.47 g/mol
LogP3.35
Rot. Bonds7

About 3-(1-benzyltetrazol-5-yl)-2-(2-phenoxyethyl)-3H-isoindol-1-one

3-(1-benzyltetrazol-5-yl)-2-(2-phenoxyethyl)-3H-isoindol-1-one (PubChem CID 53301680) has the molecular formula C24H21N5O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is 3-(1-benzyltetrazol-5-yl)-2-(2-phenoxyethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(1-benzyltetrazol-5-yl)-2-(2-phenoxyethyl)-3H-isoindol-1-one
PubChem CID53301680
Molecular FormulaC24H21N5O2
Molecular Weight411.47 g/mol
Exact Mass411.17
IUPAC Name3-(1-benzyltetrazol-5-yl)-2-(2-phenoxyethyl)-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(c2nnnn2Cc2ccccc2)N1CCOc1ccccc1
InChIInChI=1S/C24H21N5O2/c30-24-21-14-8-7-13-20(21)22(28(24)15-16-31-19-11-5-2-6-12-19)23-25-26-27-29(23)17-18-9-3-1-4-10-18/h1-14,22H,15-17H2
InChIKeyAWGVHBOXXVRNBD-UHFFFAOYSA-N
XLogP3.35
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyltetrazol-5-yl)-2-(2-phenoxyethyl)-3H-isoindol-1-one?
The IUPAC name of 3-(1-benzyltetrazol-5-yl)-2-(2-phenoxyethyl)-3H-isoindol-1-one (CID 53301680) is 3-(1-benzyltetrazol-5-yl)-2-(2-phenoxyethyl)-3H-isoindol-1-one.
What is the SMILES notation for 3-(1-benzyltetrazol-5-yl)-2-(2-phenoxyethyl)-3H-isoindol-1-one?
The canonical SMILES for 3-(1-benzyltetrazol-5-yl)-2-(2-phenoxyethyl)-3H-isoindol-1-one is O=C1c2ccccc2C(c2nnnn2Cc2ccccc2)N1CCOc1ccccc1.
What is the InChIKey of 3-(1-benzyltetrazol-5-yl)-2-(2-phenoxyethyl)-3H-isoindol-1-one?
The InChIKey is AWGVHBOXXVRNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2/c30-24-21-14-8-7-13-20(21)22(28(24)15-16-31-19-11-5-2-6-12-19)23-25-26-27-29(23)17-18-9-3-1-4-10-18/h1-14,22H,15-17H2.
What are the key properties of 3-(1-benzyltetrazol-5-yl)-2-(2-phenoxyethyl)-3H-isoindol-1-one?
3-(1-benzyltetrazol-5-yl)-2-(2-phenoxyethyl)-3H-isoindol-1-one has a molecular weight of 411.47 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyltetrazol-5-yl)-2-(2-phenoxyethyl)-3H-isoindol-1-one is sourced from PubChem (CID 53301680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).