8-[4-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione

C28H30FN5O4 — CID 66894143

IUPAC8-[4-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC4CC(=O)N(c5cccc(F)c5)C4)cc3)nc2n(CCC)c1=O
InChIInChI=1S/C28H30FN5O4/c1-3-12-32-26-24(27(36)33(13-4-2)28(32)37)30-25(31-26)19-8-10-22(11-9-19)38-17-18-14-23(35)34(16-18)21-7-5-6-20(29)15-21/h5-11,15,18H,3-4,12-14,16-17H2,1-2H3,(H,30,31)
InChIKeyZRRQIBGDHZSYTH-UHFFFAOYSA-N
MW519.58 g/mol
LogP3.94
Rot. Bonds9

About 8-[4-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione

8-[4-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 66894143) has the molecular formula C28H30FN5O4 and a molecular weight of 519.58 g/mol. Its IUPAC name is 8-[4-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[4-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID66894143
Molecular FormulaC28H30FN5O4
Molecular Weight519.58 g/mol
Exact Mass519.23
IUPAC Name8-[4-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC4CC(=O)N(c5cccc(F)c5)C4)cc3)nc2n(CCC)c1=O
InChIInChI=1S/C28H30FN5O4/c1-3-12-32-26-24(27(36)33(13-4-2)28(32)37)30-25(31-26)19-8-10-22(11-9-19)38-17-18-14-23(35)34(16-18)21-7-5-6-20(29)15-21/h5-11,15,18H,3-4,12-14,16-17H2,1-2H3,(H,30,31)
InChIKeyZRRQIBGDHZSYTH-UHFFFAOYSA-N
XLogP3.94
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[4-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione (CID 66894143) is 8-[4-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[4-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[4-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3ccc(OCC4CC(=O)N(c5cccc(F)c5)C4)cc3)nc2n(CCC)c1=O.
What is the InChIKey of 8-[4-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is ZRRQIBGDHZSYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O4/c1-3-12-32-26-24(27(36)33(13-4-2)28(32)37)30-25(31-26)19-8-10-22(11-9-19)38-17-18-14-23(35)34(16-18)21-7-5-6-20(29)15-21/h5-11,15,18H,3-4,12-14,16-17H2,1-2H3,(H,30,31).
What are the key properties of 8-[4-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[4-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 519.58 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 66894143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).