2-[1-(4-fluorobenzoyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C22H24FN5O3 — CID 136621744

IUPAC2-[1-(4-fluorobenzoyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CN(C(=O)c2ccc(F)cc2)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1
InChIInChI=1S/C22H24FN5O3/c1-13-11-27(22(30)15-2-4-16(23)5-3-15)12-17(13)19-25-21(29)18-10-24-20(28(18)26-19)14-6-8-31-9-7-14/h2-5,10,13-14,17H,6-9,11-12H2,1H3,(H,25,26,29)
InChIKeyHLRXICDWDUHBAU-UHFFFAOYSA-N
MW425.46 g/mol
LogP2.33
Rot. Bonds3

About 2-[1-(4-fluorobenzoyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one

2-[1-(4-fluorobenzoyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 136621744) has the molecular formula C22H24FN5O3 and a molecular weight of 425.46 g/mol. Its IUPAC name is 2-[1-(4-fluorobenzoyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[1-(4-fluorobenzoyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID136621744
Molecular FormulaC22H24FN5O3
Molecular Weight425.46 g/mol
Exact Mass425.19
IUPAC Name2-[1-(4-fluorobenzoyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CN(C(=O)c2ccc(F)cc2)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1
InChIInChI=1S/C22H24FN5O3/c1-13-11-27(22(30)15-2-4-16(23)5-3-15)12-17(13)19-25-21(29)18-10-24-20(28(18)26-19)14-6-8-31-9-7-14/h2-5,10,13-14,17H,6-9,11-12H2,1H3,(H,25,26,29)
InChIKeyHLRXICDWDUHBAU-UHFFFAOYSA-N
XLogP2.33
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorobenzoyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[1-(4-fluorobenzoyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 136621744) is 2-[1-(4-fluorobenzoyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[1-(4-fluorobenzoyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[1-(4-fluorobenzoyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CC1CN(C(=O)c2ccc(F)cc2)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.
What is the InChIKey of 2-[1-(4-fluorobenzoyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is HLRXICDWDUHBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O3/c1-13-11-27(22(30)15-2-4-16(23)5-3-15)12-17(13)19-25-21(29)18-10-24-20(28(18)26-19)14-6-8-31-9-7-14/h2-5,10,13-14,17H,6-9,11-12H2,1H3,(H,25,26,29).
What are the key properties of 2-[1-(4-fluorobenzoyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-[1-(4-fluorobenzoyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 425.46 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorobenzoyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 136621744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).