2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-4a,5a,6,7,8,9,9a,9b-octahydro-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide

C26H26FN3O6 — CID 73221087

IUPAC2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-4a,5a,6,7,8,9,9a,9b-octahydro-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide
SMILESO=C(CN1C(=O)N(Cc2ccc3c(c2)OCO3)C(=O)C2OC3CCCCC3C21)Nc1ccc(F)cc1
InChIInChI=1S/C26H26FN3O6/c27-16-6-8-17(9-7-16)28-22(31)13-29-23-18-3-1-2-4-19(18)36-24(23)25(32)30(26(29)33)12-15-5-10-20-21(11-15)35-14-34-20/h5-11,18-19,23-24H,1-4,12-14H2,(H,28,31)
InChIKeyVNPLLPUVEGPQJL-UHFFFAOYSA-N
MW495.51 g/mol
LogP3.28
Rot. Bonds5

About 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-4a,5a,6,7,8,9,9a,9b-octahydro-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide

2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-4a,5a,6,7,8,9,9a,9b-octahydro-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 73221087) has the molecular formula C26H26FN3O6 and a molecular weight of 495.51 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-4a,5a,6,7,8,9,9a,9b-octahydro-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-4a,5a,6,7,8,9,9a,9b-octahydro-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide
PubChem CID73221087
Molecular FormulaC26H26FN3O6
Molecular Weight495.51 g/mol
Exact Mass495.18
IUPAC Name2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-4a,5a,6,7,8,9,9a,9b-octahydro-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide
SMILESO=C(CN1C(=O)N(Cc2ccc3c(c2)OCO3)C(=O)C2OC3CCCCC3C21)Nc1ccc(F)cc1
InChIInChI=1S/C26H26FN3O6/c27-16-6-8-17(9-7-16)28-22(31)13-29-23-18-3-1-2-4-19(18)36-24(23)25(32)30(26(29)33)12-15-5-10-20-21(11-15)35-14-34-20/h5-11,18-19,23-24H,1-4,12-14H2,(H,28,31)
InChIKeyVNPLLPUVEGPQJL-UHFFFAOYSA-N
XLogP3.28
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-4a,5a,6,7,8,9,9a,9b-octahydro-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide with MolForge

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Related Compounds

2-[3-[2-(cyclopropylamino)-2-oxoethyl]-2,4-dioxo-4a,5a,6,7,8,9,9a,9b-octahydro-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-phenylacetamide
CID 75270536
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 991070
2-[(4R)-3-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
CID 40774800
N-(4-chlorophenyl)-2-(2,4-dioxo-3-phenyl-4a,5a,6,7,8,9,9a,9b-octahydro-[1]benzofuro[3,2-d]pyrimidin-1-yl)acetamide
CID 73326879
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 74754451
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]-N-benzylacetamide
CID 74535414
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 156591048
N-(2,4-dimethoxyphenyl)-2-[3-(4-fluorophenyl)-2,4-dioxo-4a,5a,6,7,8,9,9a,9b-octahydro-[1]benzofuro[3,2-d]pyrimidin-1-yl]acetamide
CID 73451134
2-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
CID 3837639
3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-phenylpropanamide
CID 51842365
2-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 40774799
2-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
CID 1288470

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-4a,5a,6,7,8,9,9a,9b-octahydro-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-4a,5a,6,7,8,9,9a,9b-octahydro-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide (CID 73221087) is 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-4a,5a,6,7,8,9,9a,9b-octahydro-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-4a,5a,6,7,8,9,9a,9b-octahydro-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-4a,5a,6,7,8,9,9a,9b-octahydro-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide is O=C(CN1C(=O)N(Cc2ccc3c(c2)OCO3)C(=O)C2OC3CCCCC3C21)Nc1ccc(F)cc1.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-4a,5a,6,7,8,9,9a,9b-octahydro-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is VNPLLPUVEGPQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O6/c27-16-6-8-17(9-7-16)28-22(31)13-29-23-18-3-1-2-4-19(18)36-24(23)25(32)30(26(29)33)12-15-5-10-20-21(11-15)35-14-34-20/h5-11,18-19,23-24H,1-4,12-14H2,(H,28,31).
What are the key properties of 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-4a,5a,6,7,8,9,9a,9b-octahydro-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide?
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-4a,5a,6,7,8,9,9a,9b-octahydro-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 495.51 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-4a,5a,6,7,8,9,9a,9b-octahydro-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 73221087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).