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

C25H31FN4O3 — CID 137250831

IUPAC2-[4-[(4-fluorophenyl)methyl]-2-methoxycycloheptyl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCOC1CC(Cc2ccc(F)cc2)CCCC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1
InChIInChI=1S/C25H31FN4O3/c1-32-22-14-17(13-16-5-7-19(26)8-6-16)3-2-4-20(22)23-28-25(31)21-15-27-24(30(21)29-23)18-9-11-33-12-10-18/h5-8,15,17-18,20,22H,2-4,9-14H2,1H3,(H,28,29,31)
InChIKeyGCJZZWCONWWUIB-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.98
Rot. Bonds5

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

2-[4-[(4-fluorophenyl)methyl]-2-methoxycycloheptyl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 137250831) has the molecular formula C25H31FN4O3 and a molecular weight of 454.55 g/mol. Its IUPAC name is 2-[4-[(4-fluorophenyl)methyl]-2-methoxycycloheptyl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[4-[(4-fluorophenyl)methyl]-2-methoxycycloheptyl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID137250831
Molecular FormulaC25H31FN4O3
Molecular Weight454.55 g/mol
Exact Mass454.24
IUPAC Name2-[4-[(4-fluorophenyl)methyl]-2-methoxycycloheptyl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCOC1CC(Cc2ccc(F)cc2)CCCC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1
InChIInChI=1S/C25H31FN4O3/c1-32-22-14-17(13-16-5-7-19(26)8-6-16)3-2-4-20(22)23-28-25(31)21-15-27-24(30(21)29-23)18-9-11-33-12-10-18/h5-8,15,17-18,20,22H,2-4,9-14H2,1H3,(H,28,29,31)
InChIKeyGCJZZWCONWWUIB-UHFFFAOYSA-N
XLogP3.98
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-fluorophenyl)methyl]-2-methoxycycloheptyl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[4-[(4-fluorophenyl)methyl]-2-methoxycycloheptyl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 137250831) is 2-[4-[(4-fluorophenyl)methyl]-2-methoxycycloheptyl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[4-[(4-fluorophenyl)methyl]-2-methoxycycloheptyl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[4-[(4-fluorophenyl)methyl]-2-methoxycycloheptyl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is COC1CC(Cc2ccc(F)cc2)CCCC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.
What is the InChIKey of 2-[4-[(4-fluorophenyl)methyl]-2-methoxycycloheptyl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is GCJZZWCONWWUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O3/c1-32-22-14-17(13-16-5-7-19(26)8-6-16)3-2-4-20(22)23-28-25(31)21-15-27-24(30(21)29-23)18-9-11-33-12-10-18/h5-8,15,17-18,20,22H,2-4,9-14H2,1H3,(H,28,29,31).
What are the key properties of 2-[4-[(4-fluorophenyl)methyl]-2-methoxycycloheptyl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-[4-[(4-fluorophenyl)methyl]-2-methoxycycloheptyl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 454.55 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-fluorophenyl)methyl]-2-methoxycycloheptyl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137250831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).