[5-[[4-[2-(2,3-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate

C21H24F2N2O5 — CID 23819923

IUPAC[5-[[4-[2-(2,3-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
SMILESCC(=O)OCc1ccc(CN2CCCN(C(=O)C(O)c3cccc(F)c3F)CC2)o1
InChIInChI=1S/C21H24F2N2O5/c1-14(26)29-13-16-7-6-15(30-16)12-24-8-3-9-25(11-10-24)21(28)20(27)17-4-2-5-18(22)19(17)23/h2,4-7,20,27H,3,8-13H2,1H3
InChIKeyZQFULHBCNRBDMZ-UHFFFAOYSA-N
MW422.43 g/mol
LogP2.39
Rot. Bonds6

About [5-[[4-[2-(2,3-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate

[5-[[4-[2-(2,3-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate (PubChem CID 23819923) has the molecular formula C21H24F2N2O5 and a molecular weight of 422.43 g/mol. Its IUPAC name is [5-[[4-[2-(2,3-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-[[4-[2-(2,3-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
PubChem CID23819923
Molecular FormulaC21H24F2N2O5
Molecular Weight422.43 g/mol
Exact Mass422.17
IUPAC Name[5-[[4-[2-(2,3-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
SMILESCC(=O)OCc1ccc(CN2CCCN(C(=O)C(O)c3cccc(F)c3F)CC2)o1
InChIInChI=1S/C21H24F2N2O5/c1-14(26)29-13-16-7-6-15(30-16)12-24-8-3-9-25(11-10-24)21(28)20(27)17-4-2-5-18(22)19(17)23/h2,4-7,20,27H,3,8-13H2,1H3
InChIKeyZQFULHBCNRBDMZ-UHFFFAOYSA-N
XLogP2.39
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[[4-[2-(2,3-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate?
The IUPAC name of [5-[[4-[2-(2,3-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate (CID 23819923) is [5-[[4-[2-(2,3-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate.
What is the SMILES notation for [5-[[4-[2-(2,3-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate?
The canonical SMILES for [5-[[4-[2-(2,3-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate is CC(=O)OCc1ccc(CN2CCCN(C(=O)C(O)c3cccc(F)c3F)CC2)o1.
What is the InChIKey of [5-[[4-[2-(2,3-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate?
The InChIKey is ZQFULHBCNRBDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O5/c1-14(26)29-13-16-7-6-15(30-16)12-24-8-3-9-25(11-10-24)21(28)20(27)17-4-2-5-18(22)19(17)23/h2,4-7,20,27H,3,8-13H2,1H3.
What are the key properties of [5-[[4-[2-(2,3-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate?
[5-[[4-[2-(2,3-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate has a molecular weight of 422.43 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-[2-(2,3-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate is sourced from PubChem (CID 23819923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).