2-[(2-methylphenyl)methyl]-7-(oxan-4-yl)-3-pyrrolidin-3-ylimidazo[5,1-f][1,2,4]triazin-4-one

C22H27N5O2 — CID 118208263

IUPAC2-[(2-methylphenyl)methyl]-7-(oxan-4-yl)-3-pyrrolidin-3-ylimidazo[5,1-f][1,2,4]triazin-4-one
SMILESCc1ccccc1Cc1nn2c(C3CCOCC3)ncc2c(=O)n1C1CCNC1
InChIInChI=1S/C22H27N5O2/c1-15-4-2-3-5-17(15)12-20-25-27-19(22(28)26(20)18-6-9-23-13-18)14-24-21(27)16-7-10-29-11-8-16/h2-5,14,16,18,23H,6-13H2,1H3
InChIKeyQDOMMLWCWKPGEQ-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.22
Rot. Bonds4

About 2-[(2-methylphenyl)methyl]-7-(oxan-4-yl)-3-pyrrolidin-3-ylimidazo[5,1-f][1,2,4]triazin-4-one

2-[(2-methylphenyl)methyl]-7-(oxan-4-yl)-3-pyrrolidin-3-ylimidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 118208263) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methyl]-7-(oxan-4-yl)-3-pyrrolidin-3-ylimidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[(2-methylphenyl)methyl]-7-(oxan-4-yl)-3-pyrrolidin-3-ylimidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID118208263
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name2-[(2-methylphenyl)methyl]-7-(oxan-4-yl)-3-pyrrolidin-3-ylimidazo[5,1-f][1,2,4]triazin-4-one
SMILESCc1ccccc1Cc1nn2c(C3CCOCC3)ncc2c(=O)n1C1CCNC1
InChIInChI=1S/C22H27N5O2/c1-15-4-2-3-5-17(15)12-20-25-27-19(22(28)26(20)18-6-9-23-13-18)14-24-21(27)16-7-10-29-11-8-16/h2-5,14,16,18,23H,6-13H2,1H3
InChIKeyQDOMMLWCWKPGEQ-UHFFFAOYSA-N
XLogP2.22
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methyl]-7-(oxan-4-yl)-3-pyrrolidin-3-ylimidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[(2-methylphenyl)methyl]-7-(oxan-4-yl)-3-pyrrolidin-3-ylimidazo[5,1-f][1,2,4]triazin-4-one (CID 118208263) is 2-[(2-methylphenyl)methyl]-7-(oxan-4-yl)-3-pyrrolidin-3-ylimidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[(2-methylphenyl)methyl]-7-(oxan-4-yl)-3-pyrrolidin-3-ylimidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[(2-methylphenyl)methyl]-7-(oxan-4-yl)-3-pyrrolidin-3-ylimidazo[5,1-f][1,2,4]triazin-4-one is Cc1ccccc1Cc1nn2c(C3CCOCC3)ncc2c(=O)n1C1CCNC1.
What is the InChIKey of 2-[(2-methylphenyl)methyl]-7-(oxan-4-yl)-3-pyrrolidin-3-ylimidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is QDOMMLWCWKPGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-15-4-2-3-5-17(15)12-20-25-27-19(22(28)26(20)18-6-9-23-13-18)14-24-21(27)16-7-10-29-11-8-16/h2-5,14,16,18,23H,6-13H2,1H3.
What are the key properties of 2-[(2-methylphenyl)methyl]-7-(oxan-4-yl)-3-pyrrolidin-3-ylimidazo[5,1-f][1,2,4]triazin-4-one?
2-[(2-methylphenyl)methyl]-7-(oxan-4-yl)-3-pyrrolidin-3-ylimidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 393.49 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methyl]-7-(oxan-4-yl)-3-pyrrolidin-3-ylimidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 118208263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).