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

C24H18FN5O3 — CID 53301623

IUPAC3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-[(3-fluorophenyl)methyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(c2nnnn2-c2ccc3c(c2)OCCO3)N1Cc1cccc(F)c1
InChIInChI=1S/C24H18FN5O3/c25-16-5-3-4-15(12-16)14-29-22(18-6-1-2-7-19(18)24(29)31)23-26-27-28-30(23)17-8-9-20-21(13-17)33-11-10-32-20/h1-9,12-13,22H,10-11,14H2
InChIKeyOWCSYIOKNKVFDI-UHFFFAOYSA-N
MW443.44 g/mol
LogP3.32
Rot. Bonds4

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

3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-[(3-fluorophenyl)methyl]-3H-isoindol-1-one (PubChem CID 53301623) has the molecular formula C24H18FN5O3 and a molecular weight of 443.44 g/mol. Its IUPAC name is 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-[(3-fluorophenyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-[(3-fluorophenyl)methyl]-3H-isoindol-1-one
PubChem CID53301623
Molecular FormulaC24H18FN5O3
Molecular Weight443.44 g/mol
Exact Mass443.14
IUPAC Name3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-[(3-fluorophenyl)methyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(c2nnnn2-c2ccc3c(c2)OCCO3)N1Cc1cccc(F)c1
InChIInChI=1S/C24H18FN5O3/c25-16-5-3-4-15(12-16)14-29-22(18-6-1-2-7-19(18)24(29)31)23-26-27-28-30(23)17-8-9-20-21(13-17)33-11-10-32-20/h1-9,12-13,22H,10-11,14H2
InChIKeyOWCSYIOKNKVFDI-UHFFFAOYSA-N
XLogP3.32
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-[(3-fluorophenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-[(3-fluorophenyl)methyl]-3H-isoindol-1-one (CID 53301623) is 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-[(3-fluorophenyl)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-[(3-fluorophenyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-[(3-fluorophenyl)methyl]-3H-isoindol-1-one is O=C1c2ccccc2C(c2nnnn2-c2ccc3c(c2)OCCO3)N1Cc1cccc(F)c1.
What is the InChIKey of 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-[(3-fluorophenyl)methyl]-3H-isoindol-1-one?
The InChIKey is OWCSYIOKNKVFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN5O3/c25-16-5-3-4-15(12-16)14-29-22(18-6-1-2-7-19(18)24(29)31)23-26-27-28-30(23)17-8-9-20-21(13-17)33-11-10-32-20/h1-9,12-13,22H,10-11,14H2.
What are the key properties of 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-[(3-fluorophenyl)methyl]-3H-isoindol-1-one?
3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-2-[(3-fluorophenyl)methyl]-3H-isoindol-1-one has a molecular weight of 443.44 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 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-[(3-fluorophenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 53301623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).