8-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-1H-purin-6-one

C27H28FN5O3 — CID 135627082

IUPAC8-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-1H-purin-6-one
SMILESO=c1[nH]cnc2nc(CC3CCN(CC4COc5ccccc5O4)CC3)n(Cc3ccc(F)cc3)c12
InChIInChI=1S/C27H28FN5O3/c28-20-7-5-19(6-8-20)14-33-24(31-26-25(33)27(34)30-17-29-26)13-18-9-11-32(12-10-18)15-21-16-35-22-3-1-2-4-23(22)36-21/h1-8,17-18,21H,9-16H2,(H,29,30,34)
InChIKeyIICPQANRCSGRSN-UHFFFAOYSA-N
MW489.55 g/mol
LogP3.40
Rot. Bonds6

About 8-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-1H-purin-6-one

8-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-1H-purin-6-one (PubChem CID 135627082) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is 8-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-1H-purin-6-one.

Molecular Properties

Compound Name8-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-1H-purin-6-one
PubChem CID135627082
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC Name8-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-1H-purin-6-one
SMILESO=c1[nH]cnc2nc(CC3CCN(CC4COc5ccccc5O4)CC3)n(Cc3ccc(F)cc3)c12
InChIInChI=1S/C27H28FN5O3/c28-20-7-5-19(6-8-20)14-33-24(31-26-25(33)27(34)30-17-29-26)13-18-9-11-32(12-10-18)15-21-16-35-22-3-1-2-4-23(22)36-21/h1-8,17-18,21H,9-16H2,(H,29,30,34)
InChIKeyIICPQANRCSGRSN-UHFFFAOYSA-N
XLogP3.40
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]methanamine
CID 21241617
9-[(4-fluorophenyl)methyl]-8-[(1-methylpiperidin-4-yl)methyl]-1H-purin-6-one
CID 135588859
4-benzyl-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine;oxalic acid
CID 11189142
1-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3-(4-fluorophenyl)imidazolidin-2-one
CID 10503205
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-ol
CID 60643705
1-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]imidazolidin-2-one
CID 15839670
7-[(4-fluorophenyl)methyl]-8-[(1-methylpiperidin-4-yl)amino]-1H-purin-6-one
CID 135588854
3-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-1H-benzimidazol-2-one
CID 11047487
2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]isoindole-1,3-dione
CID 10811319
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-one
CID 13253821
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-fluorophenyl)-1,4-diazepane
CID 134708736
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2-methylimidazol-1-yl)methyl]piperidine
CID 124757868

Frequently Asked Questions

What is the IUPAC name of 8-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-1H-purin-6-one?
The IUPAC name of 8-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-1H-purin-6-one (CID 135627082) is 8-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-1H-purin-6-one.
What is the SMILES notation for 8-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-1H-purin-6-one?
The canonical SMILES for 8-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-1H-purin-6-one is O=c1[nH]cnc2nc(CC3CCN(CC4COc5ccccc5O4)CC3)n(Cc3ccc(F)cc3)c12.
What is the InChIKey of 8-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-1H-purin-6-one?
The InChIKey is IICPQANRCSGRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O3/c28-20-7-5-19(6-8-20)14-33-24(31-26-25(33)27(34)30-17-29-26)13-18-9-11-32(12-10-18)15-21-16-35-22-3-1-2-4-23(22)36-21/h1-8,17-18,21H,9-16H2,(H,29,30,34).
What are the key properties of 8-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-1H-purin-6-one?
8-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-1H-purin-6-one has a molecular weight of 489.55 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-1H-purin-6-one is sourced from PubChem (CID 135627082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).