9-[1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]-7H-purin-8-one

C17H16FN5O3 — CID 53181108

IUPAC9-[1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]-7H-purin-8-one
SMILESO=C(COc1ccc(F)cc1)N1CCC(n2c(=O)[nH]c3cncnc32)C1
InChIInChI=1S/C17H16FN5O3/c18-11-1-3-13(4-2-11)26-9-15(24)22-6-5-12(8-22)23-16-14(21-17(23)25)7-19-10-20-16/h1-4,7,10,12H,5-6,8-9H2,(H,21,25)
InChIKeyDGOXCORPWPPPGH-UHFFFAOYSA-N
MW357.35 g/mol
LogP1.11
Rot. Bonds4

About 9-[1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]-7H-purin-8-one

9-[1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]-7H-purin-8-one (PubChem CID 53181108) has the molecular formula C17H16FN5O3 and a molecular weight of 357.35 g/mol. Its IUPAC name is 9-[1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]-7H-purin-8-one.

Molecular Properties

Compound Name9-[1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]-7H-purin-8-one
PubChem CID53181108
Molecular FormulaC17H16FN5O3
Molecular Weight357.35 g/mol
Exact Mass357.12
IUPAC Name9-[1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]-7H-purin-8-one
SMILESO=C(COc1ccc(F)cc1)N1CCC(n2c(=O)[nH]c3cncnc32)C1
InChIInChI=1S/C17H16FN5O3/c18-11-1-3-13(4-2-11)26-9-15(24)22-6-5-12(8-22)23-16-14(21-17(23)25)7-19-10-20-16/h1-4,7,10,12H,5-6,8-9H2,(H,21,25)
InChIKeyDGOXCORPWPPPGH-UHFFFAOYSA-N
XLogP1.11
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-fluorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120997837
2-(4-fluorophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 66291676
1-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 121022722
2-(4-fluorophenoxy)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 829809
9-(oxan-4-yl)-7H-purin-8-one
CID 71061782
6-[1-[2-(4-fluorophenoxy)acetyl]piperidin-3-yl]-1H-pyrimidin-2-one
CID 110115179
2-(4-fluorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119538326
2-(4-fluorophenoxy)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119559642
1-(azetidin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 154828949
2-(4-fluorophenoxy)-1-[(2R)-2-methylmorpholin-4-yl]ethanone
CID 94527179
2-(4-fluorophenoxy)-1-[4-(pyridin-4-ylmethyl)piperidin-1-yl]ethanone
CID 110102862
2-(4-fluorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119538325

Frequently Asked Questions

What is the IUPAC name of 9-[1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]-7H-purin-8-one?
The IUPAC name of 9-[1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]-7H-purin-8-one (CID 53181108) is 9-[1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]-7H-purin-8-one.
What is the SMILES notation for 9-[1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]-7H-purin-8-one?
The canonical SMILES for 9-[1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]-7H-purin-8-one is O=C(COc1ccc(F)cc1)N1CCC(n2c(=O)[nH]c3cncnc32)C1.
What is the InChIKey of 9-[1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]-7H-purin-8-one?
The InChIKey is DGOXCORPWPPPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O3/c18-11-1-3-13(4-2-11)26-9-15(24)22-6-5-12(8-22)23-16-14(21-17(23)25)7-19-10-20-16/h1-4,7,10,12H,5-6,8-9H2,(H,21,25).
What are the key properties of 9-[1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]-7H-purin-8-one?
9-[1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]-7H-purin-8-one has a molecular weight of 357.35 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]-7H-purin-8-one is sourced from PubChem (CID 53181108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).