3-[(1R,2R)-2-[3-(8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzonitrile

C19H20N4O — CID 167986612

IUPAC3-[(1R,2R)-2-[3-(8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzonitrile
SMILESN#Cc1cccc([C@@H]2C[C@H]2c2nc(C3CC4CCC(C3)N4)no2)c1
InChIInChI=1S/C19H20N4O/c20-10-11-2-1-3-12(6-11)16-9-17(16)19-22-18(23-24-19)13-7-14-4-5-15(8-13)21-14/h1-3,6,13-17,21H,4-5,7-9H2/t13?,14?,15?,16-,17+/m0/s1
InChIKeyPWQSCDUJDWGPTN-LSSJBHJESA-N
MW320.40 g/mol
LogP3.21
Rot. Bonds3

About 3-[(1R,2R)-2-[3-(8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzonitrile

3-[(1R,2R)-2-[3-(8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzonitrile (PubChem CID 167986612) has the molecular formula C19H20N4O and a molecular weight of 320.40 g/mol. Its IUPAC name is 3-[(1R,2R)-2-[3-(8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzonitrile.

Molecular Properties

Compound Name3-[(1R,2R)-2-[3-(8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzonitrile
PubChem CID167986612
Molecular FormulaC19H20N4O
Molecular Weight320.40 g/mol
Exact Mass320.16
IUPAC Name3-[(1R,2R)-2-[3-(8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzonitrile
SMILESN#Cc1cccc([C@@H]2C[C@H]2c2nc(C3CC4CCC(C3)N4)no2)c1
InChIInChI=1S/C19H20N4O/c20-10-11-2-1-3-12(6-11)16-9-17(16)19-22-18(23-24-19)13-7-14-4-5-15(8-13)21-14/h1-3,6,13-17,21H,4-5,7-9H2/t13?,14?,15?,16-,17+/m0/s1
InChIKeyPWQSCDUJDWGPTN-LSSJBHJESA-N
XLogP3.21
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R)-2-[3-(8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzonitrile?
The IUPAC name of 3-[(1R,2R)-2-[3-(8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzonitrile (CID 167986612) is 3-[(1R,2R)-2-[3-(8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzonitrile.
What is the SMILES notation for 3-[(1R,2R)-2-[3-(8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzonitrile?
The canonical SMILES for 3-[(1R,2R)-2-[3-(8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzonitrile is N#Cc1cccc([C@@H]2C[C@H]2c2nc(C3CC4CCC(C3)N4)no2)c1.
What is the InChIKey of 3-[(1R,2R)-2-[3-(8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzonitrile?
The InChIKey is PWQSCDUJDWGPTN-LSSJBHJESA-N. The full InChI is InChI=1S/C19H20N4O/c20-10-11-2-1-3-12(6-11)16-9-17(16)19-22-18(23-24-19)13-7-14-4-5-15(8-13)21-14/h1-3,6,13-17,21H,4-5,7-9H2/t13?,14?,15?,16-,17+/m0/s1.
What are the key properties of 3-[(1R,2R)-2-[3-(8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzonitrile?
3-[(1R,2R)-2-[3-(8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzonitrile has a molecular weight of 320.40 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R)-2-[3-(8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzonitrile is sourced from PubChem (CID 167986612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).