2-[5-(1-amino-2-hydroxyethyl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one

C17H21N5O4 — CID 123681526

IUPAC2-[5-(1-amino-2-hydroxyethyl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESNC(CO)c1nnc(C2CCC3CN2C(=O)N3OCc2ccccc2)o1
InChIInChI=1S/C17H21N5O4/c18-13(9-23)15-19-20-16(26-15)14-7-6-12-8-21(14)17(24)22(12)25-10-11-4-2-1-3-5-11/h1-5,12-14,23H,6-10,18H2
InChIKeyIJPKTPZVHZHVJC-UHFFFAOYSA-N
MW359.39 g/mol
LogP1.13
Rot. Bonds6

About 2-[5-(1-amino-2-hydroxyethyl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one

2-[5-(1-amino-2-hydroxyethyl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one (PubChem CID 123681526) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is 2-[5-(1-amino-2-hydroxyethyl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name2-[5-(1-amino-2-hydroxyethyl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
PubChem CID123681526
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC Name2-[5-(1-amino-2-hydroxyethyl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESNC(CO)c1nnc(C2CCC3CN2C(=O)N3OCc2ccccc2)o1
InChIInChI=1S/C17H21N5O4/c18-13(9-23)15-19-20-16(26-15)14-7-6-12-8-21(14)17(24)22(12)25-10-11-4-2-1-3-5-11/h1-5,12-14,23H,6-10,18H2
InChIKeyIJPKTPZVHZHVJC-UHFFFAOYSA-N
XLogP1.13
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-amino-2-hydroxyethyl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The IUPAC name of 2-[5-(1-amino-2-hydroxyethyl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one (CID 123681526) is 2-[5-(1-amino-2-hydroxyethyl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for 2-[5-(1-amino-2-hydroxyethyl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The canonical SMILES for 2-[5-(1-amino-2-hydroxyethyl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one is NC(CO)c1nnc(C2CCC3CN2C(=O)N3OCc2ccccc2)o1.
What is the InChIKey of 2-[5-(1-amino-2-hydroxyethyl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The InChIKey is IJPKTPZVHZHVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4/c18-13(9-23)15-19-20-16(26-15)14-7-6-12-8-21(14)17(24)22(12)25-10-11-4-2-1-3-5-11/h1-5,12-14,23H,6-10,18H2.
What are the key properties of 2-[5-(1-amino-2-hydroxyethyl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
2-[5-(1-amino-2-hydroxyethyl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one has a molecular weight of 359.39 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-amino-2-hydroxyethyl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 123681526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).