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

C23H28FN5O3 — CID 136966766

IUPAC2-[1-[[4-(fluoromethoxy)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CN(Cc2ccc(OCF)cc2)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1
InChIInChI=1S/C23H28FN5O3/c1-15-11-28(12-16-2-4-18(5-3-16)32-14-24)13-19(15)21-26-23(30)20-10-25-22(29(20)27-21)17-6-8-31-9-7-17/h2-5,10,15,17,19H,6-9,11-14H2,1H3,(H,26,27,30)
InChIKeyRYHXVMPREPUMBN-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.85
Rot. Bonds6

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

2-[1-[[4-(fluoromethoxy)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 136966766) has the molecular formula C23H28FN5O3 and a molecular weight of 441.51 g/mol. Its IUPAC name is 2-[1-[[4-(fluoromethoxy)phenyl]methyl]-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-(fluoromethoxy)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID136966766
Molecular FormulaC23H28FN5O3
Molecular Weight441.51 g/mol
Exact Mass441.22
IUPAC Name2-[1-[[4-(fluoromethoxy)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CN(Cc2ccc(OCF)cc2)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1
InChIInChI=1S/C23H28FN5O3/c1-15-11-28(12-16-2-4-18(5-3-16)32-14-24)13-19(15)21-26-23(30)20-10-25-22(29(20)27-21)17-6-8-31-9-7-17/h2-5,10,15,17,19H,6-9,11-14H2,1H3,(H,26,27,30)
InChIKeyRYHXVMPREPUMBN-UHFFFAOYSA-N
XLogP2.85
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[1-[[4-(fluoromethoxy)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(fluoromethoxy)phenyl]methyl]-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-(fluoromethoxy)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 136966766) is 2-[1-[[4-(fluoromethoxy)phenyl]methyl]-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-(fluoromethoxy)phenyl]methyl]-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-(fluoromethoxy)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CC1CN(Cc2ccc(OCF)cc2)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.
What is the InChIKey of 2-[1-[[4-(fluoromethoxy)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is RYHXVMPREPUMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O3/c1-15-11-28(12-16-2-4-18(5-3-16)32-14-24)13-19(15)21-26-23(30)20-10-25-22(29(20)27-21)17-6-8-31-9-7-17/h2-5,10,15,17,19H,6-9,11-14H2,1H3,(H,26,27,30).
What are the key properties of 2-[1-[[4-(fluoromethoxy)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-[1-[[4-(fluoromethoxy)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 441.51 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(fluoromethoxy)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 136966766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).