6-(4-fluorobenzoyl)-9-propan-2-yl-1H-purin-2-one

C15H13FN4O2 — CID 151490525

IUPAC6-(4-fluorobenzoyl)-9-propan-2-yl-1H-purin-2-one
SMILESCC(C)n1cnc2c(C(=O)c3ccc(F)cc3)[nH]c(=O)nc21
InChIInChI=1S/C15H13FN4O2/c1-8(2)20-7-17-12-11(18-15(22)19-14(12)20)13(21)9-3-5-10(16)6-4-9/h3-8H,1-2H3,(H,18,19,22)
InChIKeyPOJCGPGBLPEQLI-UHFFFAOYSA-N
MW300.29 g/mol
LogP2.07
Rot. Bonds3

About 6-(4-fluorobenzoyl)-9-propan-2-yl-1H-purin-2-one

6-(4-fluorobenzoyl)-9-propan-2-yl-1H-purin-2-one (PubChem CID 151490525) has the molecular formula C15H13FN4O2 and a molecular weight of 300.29 g/mol. Its IUPAC name is 6-(4-fluorobenzoyl)-9-propan-2-yl-1H-purin-2-one.

Molecular Properties

Compound Name6-(4-fluorobenzoyl)-9-propan-2-yl-1H-purin-2-one
PubChem CID151490525
Molecular FormulaC15H13FN4O2
Molecular Weight300.29 g/mol
Exact Mass300.10
IUPAC Name6-(4-fluorobenzoyl)-9-propan-2-yl-1H-purin-2-one
SMILESCC(C)n1cnc2c(C(=O)c3ccc(F)cc3)[nH]c(=O)nc21
InChIInChI=1S/C15H13FN4O2/c1-8(2)20-7-17-12-11(18-15(22)19-14(12)20)13(21)9-3-5-10(16)6-4-9/h3-8H,1-2H3,(H,18,19,22)
InChIKeyPOJCGPGBLPEQLI-UHFFFAOYSA-N
XLogP2.07
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorobenzoyl)-9-propan-2-yl-1H-purin-2-one?
The IUPAC name of 6-(4-fluorobenzoyl)-9-propan-2-yl-1H-purin-2-one (CID 151490525) is 6-(4-fluorobenzoyl)-9-propan-2-yl-1H-purin-2-one.
What is the SMILES notation for 6-(4-fluorobenzoyl)-9-propan-2-yl-1H-purin-2-one?
The canonical SMILES for 6-(4-fluorobenzoyl)-9-propan-2-yl-1H-purin-2-one is CC(C)n1cnc2c(C(=O)c3ccc(F)cc3)[nH]c(=O)nc21.
What is the InChIKey of 6-(4-fluorobenzoyl)-9-propan-2-yl-1H-purin-2-one?
The InChIKey is POJCGPGBLPEQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O2/c1-8(2)20-7-17-12-11(18-15(22)19-14(12)20)13(21)9-3-5-10(16)6-4-9/h3-8H,1-2H3,(H,18,19,22).
What are the key properties of 6-(4-fluorobenzoyl)-9-propan-2-yl-1H-purin-2-one?
6-(4-fluorobenzoyl)-9-propan-2-yl-1H-purin-2-one has a molecular weight of 300.29 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorobenzoyl)-9-propan-2-yl-1H-purin-2-one is sourced from PubChem (CID 151490525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).