8-[4-[(4-fluorophenyl)methoxy]phenyl]-1-propyl-7H-purin-6-one

C21H19FN4O2 — CID 70851673

IUPAC8-[4-[(4-fluorophenyl)methoxy]phenyl]-1-propyl-7H-purin-6-one
SMILESCCCn1cnc2nc(-c3ccc(OCc4ccc(F)cc4)cc3)[nH]c2c1=O
InChIInChI=1S/C21H19FN4O2/c1-2-11-26-13-23-20-18(21(26)27)24-19(25-20)15-5-9-17(10-6-15)28-12-14-3-7-16(22)8-4-14/h3-10,13H,2,11-12H2,1H3,(H,24,25)
InChIKeyNXXVDGMISVLGKL-UHFFFAOYSA-N
MW378.41 g/mol
LogP3.91
Rot. Bonds6

About 8-[4-[(4-fluorophenyl)methoxy]phenyl]-1-propyl-7H-purin-6-one

8-[4-[(4-fluorophenyl)methoxy]phenyl]-1-propyl-7H-purin-6-one (PubChem CID 70851673) has the molecular formula C21H19FN4O2 and a molecular weight of 378.41 g/mol. Its IUPAC name is 8-[4-[(4-fluorophenyl)methoxy]phenyl]-1-propyl-7H-purin-6-one.

Molecular Properties

Compound Name8-[4-[(4-fluorophenyl)methoxy]phenyl]-1-propyl-7H-purin-6-one
PubChem CID70851673
Molecular FormulaC21H19FN4O2
Molecular Weight378.41 g/mol
Exact Mass378.15
IUPAC Name8-[4-[(4-fluorophenyl)methoxy]phenyl]-1-propyl-7H-purin-6-one
SMILESCCCn1cnc2nc(-c3ccc(OCc4ccc(F)cc4)cc3)[nH]c2c1=O
InChIInChI=1S/C21H19FN4O2/c1-2-11-26-13-23-20-18(21(26)27)24-19(25-20)15-5-9-17(10-6-15)28-12-14-3-7-16(22)8-4-14/h3-10,13H,2,11-12H2,1H3,(H,24,25)
InChIKeyNXXVDGMISVLGKL-UHFFFAOYSA-N
XLogP3.91
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[(4-fluorophenyl)methoxy]phenyl]-1-propyl-7H-purin-6-one?
The IUPAC name of 8-[4-[(4-fluorophenyl)methoxy]phenyl]-1-propyl-7H-purin-6-one (CID 70851673) is 8-[4-[(4-fluorophenyl)methoxy]phenyl]-1-propyl-7H-purin-6-one.
What is the SMILES notation for 8-[4-[(4-fluorophenyl)methoxy]phenyl]-1-propyl-7H-purin-6-one?
The canonical SMILES for 8-[4-[(4-fluorophenyl)methoxy]phenyl]-1-propyl-7H-purin-6-one is CCCn1cnc2nc(-c3ccc(OCc4ccc(F)cc4)cc3)[nH]c2c1=O.
What is the InChIKey of 8-[4-[(4-fluorophenyl)methoxy]phenyl]-1-propyl-7H-purin-6-one?
The InChIKey is NXXVDGMISVLGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2/c1-2-11-26-13-23-20-18(21(26)27)24-19(25-20)15-5-9-17(10-6-15)28-12-14-3-7-16(22)8-4-14/h3-10,13H,2,11-12H2,1H3,(H,24,25).
What are the key properties of 8-[4-[(4-fluorophenyl)methoxy]phenyl]-1-propyl-7H-purin-6-one?
8-[4-[(4-fluorophenyl)methoxy]phenyl]-1-propyl-7H-purin-6-one has a molecular weight of 378.41 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(4-fluorophenyl)methoxy]phenyl]-1-propyl-7H-purin-6-one is sourced from PubChem (CID 70851673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).