5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-1-[2-(2-fluorophenyl)ethyl]-5-methylpyrrolidin-2-one

C22H22FN5O3 — CID 53300771

IUPAC5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-1-[2-(2-fluorophenyl)ethyl]-5-methylpyrrolidin-2-one
SMILESCC1(c2nnnn2-c2ccc3c(c2)OCCO3)CCC(=O)N1CCc1ccccc1F
InChIInChI=1S/C22H22FN5O3/c1-22(10-8-20(29)27(22)11-9-15-4-2-3-5-17(15)23)21-24-25-26-28(21)16-6-7-18-19(14-16)31-13-12-30-18/h2-7,14H,8-13H2,1H3
InChIKeyKTFGNOQKGMSSLV-UHFFFAOYSA-N
MW423.45 g/mol
LogP2.65
Rot. Bonds5

About 5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-1-[2-(2-fluorophenyl)ethyl]-5-methylpyrrolidin-2-one

5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-1-[2-(2-fluorophenyl)ethyl]-5-methylpyrrolidin-2-one (PubChem CID 53300771) has the molecular formula C22H22FN5O3 and a molecular weight of 423.45 g/mol. Its IUPAC name is 5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-1-[2-(2-fluorophenyl)ethyl]-5-methylpyrrolidin-2-one.

Molecular Properties

Compound Name5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-1-[2-(2-fluorophenyl)ethyl]-5-methylpyrrolidin-2-one
PubChem CID53300771
Molecular FormulaC22H22FN5O3
Molecular Weight423.45 g/mol
Exact Mass423.17
IUPAC Name5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-1-[2-(2-fluorophenyl)ethyl]-5-methylpyrrolidin-2-one
SMILESCC1(c2nnnn2-c2ccc3c(c2)OCCO3)CCC(=O)N1CCc1ccccc1F
InChIInChI=1S/C22H22FN5O3/c1-22(10-8-20(29)27(22)11-9-15-4-2-3-5-17(15)23)21-24-25-26-28(21)16-6-7-18-19(14-16)31-13-12-30-18/h2-7,14H,8-13H2,1H3
InChIKeyKTFGNOQKGMSSLV-UHFFFAOYSA-N
XLogP2.65
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-1-[2-(2-fluorophenyl)ethyl]-5-methylpyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-1-[2-(2-fluorophenyl)ethyl]-5-methylpyrrolidin-2-one?
The IUPAC name of 5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-1-[2-(2-fluorophenyl)ethyl]-5-methylpyrrolidin-2-one (CID 53300771) is 5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-1-[2-(2-fluorophenyl)ethyl]-5-methylpyrrolidin-2-one.
What is the SMILES notation for 5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-1-[2-(2-fluorophenyl)ethyl]-5-methylpyrrolidin-2-one?
The canonical SMILES for 5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-1-[2-(2-fluorophenyl)ethyl]-5-methylpyrrolidin-2-one is CC1(c2nnnn2-c2ccc3c(c2)OCCO3)CCC(=O)N1CCc1ccccc1F.
What is the InChIKey of 5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-1-[2-(2-fluorophenyl)ethyl]-5-methylpyrrolidin-2-one?
The InChIKey is KTFGNOQKGMSSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3/c1-22(10-8-20(29)27(22)11-9-15-4-2-3-5-17(15)23)21-24-25-26-28(21)16-6-7-18-19(14-16)31-13-12-30-18/h2-7,14H,8-13H2,1H3.
What are the key properties of 5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-1-[2-(2-fluorophenyl)ethyl]-5-methylpyrrolidin-2-one?
5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-1-[2-(2-fluorophenyl)ethyl]-5-methylpyrrolidin-2-one has a molecular weight of 423.45 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-1-[2-(2-fluorophenyl)ethyl]-5-methylpyrrolidin-2-one is sourced from PubChem (CID 53300771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).