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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Related Compounds

4-(benzotriazol-1-yl)-6-ethoxy-1,3,5-triazin-2-amine
CID 80853407
acetylene;4-[9-[(2-ethoxy-3-fluorophenyl)methyl]-2-(6-fluorobenzimidazol-1-yl)-8-oxo-7H-purin-6-yl]butanenitrile
CID 143654608
2-(3-aminopropylamino)-9-[(2-fluorophenyl)methyl]-7H-purin-8-one
CID 59705205
2-ethoxy-9-(pyridin-3-ylmethyl)-7H-purin-8-one
CID 146309189
2-(benzimidazol-1-yl)-9-[1-(3-fluorophenyl)ethyl]-7H-purin-8-one
CID 59846486
2-(4-aminobutylamino)-9-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]-7H-purin-8-one
CID 70952052
2-[(2-ethoxyphenyl)methylamino]-6-[(2-fluorophenyl)methyl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 71794160
4-fluoro-3-[[2-(trifluoromethyl)phenyl]methyl]-1H-benzimidazol-2-one
CID 117209050
2-(benzotriazol-1-yl)-4-ethoxy-5-fluoroaniline
CID 63593244
9-benzyl-2-butoxy-7H-purin-8-one
CID 141175736
3-[9-[(2-chlorophenyl)methyl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
CID 70798208
9-[(2-chlorophenyl)methyl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one
CID 59846356

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).