5-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one

C17H22N2O3 — CID 59568694

IUPAC5-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c(C(O)CN2CC3CCC(C2)N3)ccc2c1COC2=O
InChIInChI=1S/C17H22N2O3/c1-10-13(4-5-14-15(10)9-22-17(14)21)16(20)8-19-6-11-2-3-12(7-19)18-11/h4-5,11-12,16,18,20H,2-3,6-9H2,1H3
InChIKeyWPMQOHWIUGFSIF-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.14
Rot. Bonds3

About 5-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one

5-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 59568694) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 5-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID59568694
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name5-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c(C(O)CN2CC3CCC(C2)N3)ccc2c1COC2=O
InChIInChI=1S/C17H22N2O3/c1-10-13(4-5-14-15(10)9-22-17(14)21)16(20)8-19-6-11-2-3-12(7-19)18-11/h4-5,11-12,16,18,20H,2-3,6-9H2,1H3
InChIKeyWPMQOHWIUGFSIF-UHFFFAOYSA-N
XLogP1.14
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one (CID 59568694) is 5-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one is Cc1c(C(O)CN2CC3CCC(C2)N3)ccc2c1COC2=O.
What is the InChIKey of 5-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is WPMQOHWIUGFSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-10-13(4-5-14-15(10)9-22-17(14)21)16(20)8-19-6-11-2-3-12(7-19)18-11/h4-5,11-12,16,18,20H,2-3,6-9H2,1H3.
What are the key properties of 5-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one?
5-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 302.37 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 59568694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).