2-(benzotriazol-1-yl)-9-[(2-ethoxy-3-fluorophenyl)methyl]-7H-purin-8-one

C20H16FN7O2 — CID 143306734

IUPAC2-(benzotriazol-1-yl)-9-[(2-ethoxy-3-fluorophenyl)methyl]-7H-purin-8-one
SMILESCCOc1c(F)cccc1Cn1c(=O)[nH]c2cnc(-n3nnc4ccccc43)nc21
InChIInChI=1S/C20H16FN7O2/c1-2-30-17-12(6-5-7-13(17)21)11-27-18-15(23-20(27)29)10-22-19(24-18)28-16-9-4-3-8-14(16)25-26-28/h3-10H,2,11H2,1H3,(H,23,29)
InChIKeyZACWXHHTNZRQOB-UHFFFAOYSA-N
MW405.39 g/mol
LogP2.44
Rot. Bonds5

About 2-(benzotriazol-1-yl)-9-[(2-ethoxy-3-fluorophenyl)methyl]-7H-purin-8-one

2-(benzotriazol-1-yl)-9-[(2-ethoxy-3-fluorophenyl)methyl]-7H-purin-8-one (PubChem CID 143306734) has the molecular formula C20H16FN7O2 and a molecular weight of 405.39 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-9-[(2-ethoxy-3-fluorophenyl)methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-9-[(2-ethoxy-3-fluorophenyl)methyl]-7H-purin-8-one
PubChem CID143306734
Molecular FormulaC20H16FN7O2
Molecular Weight405.39 g/mol
Exact Mass405.13
IUPAC Name2-(benzotriazol-1-yl)-9-[(2-ethoxy-3-fluorophenyl)methyl]-7H-purin-8-one
SMILESCCOc1c(F)cccc1Cn1c(=O)[nH]c2cnc(-n3nnc4ccccc43)nc21
InChIInChI=1S/C20H16FN7O2/c1-2-30-17-12(6-5-7-13(17)21)11-27-18-15(23-20(27)29)10-22-19(24-18)28-16-9-4-3-8-14(16)25-26-28/h3-10H,2,11H2,1H3,(H,23,29)
InChIKeyZACWXHHTNZRQOB-UHFFFAOYSA-N
XLogP2.44
TPSA103.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-9-[(2-ethoxy-3-fluorophenyl)methyl]-7H-purin-8-one?
The IUPAC name of 2-(benzotriazol-1-yl)-9-[(2-ethoxy-3-fluorophenyl)methyl]-7H-purin-8-one (CID 143306734) is 2-(benzotriazol-1-yl)-9-[(2-ethoxy-3-fluorophenyl)methyl]-7H-purin-8-one.
What is the SMILES notation for 2-(benzotriazol-1-yl)-9-[(2-ethoxy-3-fluorophenyl)methyl]-7H-purin-8-one?
The canonical SMILES for 2-(benzotriazol-1-yl)-9-[(2-ethoxy-3-fluorophenyl)methyl]-7H-purin-8-one is CCOc1c(F)cccc1Cn1c(=O)[nH]c2cnc(-n3nnc4ccccc43)nc21.
What is the InChIKey of 2-(benzotriazol-1-yl)-9-[(2-ethoxy-3-fluorophenyl)methyl]-7H-purin-8-one?
The InChIKey is ZACWXHHTNZRQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN7O2/c1-2-30-17-12(6-5-7-13(17)21)11-27-18-15(23-20(27)29)10-22-19(24-18)28-16-9-4-3-8-14(16)25-26-28/h3-10H,2,11H2,1H3,(H,23,29).
What are the key properties of 2-(benzotriazol-1-yl)-9-[(2-ethoxy-3-fluorophenyl)methyl]-7H-purin-8-one?
2-(benzotriazol-1-yl)-9-[(2-ethoxy-3-fluorophenyl)methyl]-7H-purin-8-one has a molecular weight of 405.39 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-9-[(2-ethoxy-3-fluorophenyl)methyl]-7H-purin-8-one is sourced from PubChem (CID 143306734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).