4-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2,2-diphenylbutanenitrile

C23H25N3O2 — CID 155916192

IUPAC4-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2,2-diphenylbutanenitrile
SMILESN#CC(CCN1C[C@H]2COC[C@@H](C1)C(=O)N2)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H25N3O2/c24-17-23(19-7-3-1-4-8-19,20-9-5-2-6-10-20)11-12-26-13-18-15-28-16-21(14-26)25-22(18)27/h1-10,18,21H,11-16H2,(H,25,27)/t18-,21+/m1/s1
InChIKeyWFXSWEUBCVUVFF-NQIIRXRSSA-N
MW375.47 g/mol
LogP2.33
Rot. Bonds5

About 4-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2,2-diphenylbutanenitrile

4-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2,2-diphenylbutanenitrile (PubChem CID 155916192) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 4-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2,2-diphenylbutanenitrile.

Molecular Properties

Compound Name4-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2,2-diphenylbutanenitrile
PubChem CID155916192
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name4-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2,2-diphenylbutanenitrile
SMILESN#CC(CCN1C[C@H]2COC[C@@H](C1)C(=O)N2)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H25N3O2/c24-17-23(19-7-3-1-4-8-19,20-9-5-2-6-10-20)11-12-26-13-18-15-28-16-21(14-26)25-22(18)27/h1-10,18,21H,11-16H2,(H,25,27)/t18-,21+/m1/s1
InChIKeyWFXSWEUBCVUVFF-NQIIRXRSSA-N
XLogP2.33
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2,2-diphenylbutanenitrile?
The IUPAC name of 4-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2,2-diphenylbutanenitrile (CID 155916192) is 4-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2,2-diphenylbutanenitrile.
What is the SMILES notation for 4-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2,2-diphenylbutanenitrile?
The canonical SMILES for 4-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2,2-diphenylbutanenitrile is N#CC(CCN1C[C@H]2COC[C@@H](C1)C(=O)N2)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2,2-diphenylbutanenitrile?
The InChIKey is WFXSWEUBCVUVFF-NQIIRXRSSA-N. The full InChI is InChI=1S/C23H25N3O2/c24-17-23(19-7-3-1-4-8-19,20-9-5-2-6-10-20)11-12-26-13-18-15-28-16-21(14-26)25-22(18)27/h1-10,18,21H,11-16H2,(H,25,27)/t18-,21+/m1/s1.
What are the key properties of 4-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2,2-diphenylbutanenitrile?
4-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2,2-diphenylbutanenitrile has a molecular weight of 375.47 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2,2-diphenylbutanenitrile is sourced from PubChem (CID 155916192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).