4-[(3-benzyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl)methyl]benzonitrile

C21H21N3O — CID 134792915

IUPAC4-[(3-benzyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC3(CC(Cc4ccccc4)=NO3)C2)cc1
InChIInChI=1S/C21H21N3O/c22-14-18-6-8-19(9-7-18)15-24-11-10-21(16-24)13-20(23-25-21)12-17-4-2-1-3-5-17/h1-9H,10-13,15-16H2
InChIKeyOTXKFVQLDPZZNP-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.52
Rot. Bonds4

About 4-[(3-benzyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl)methyl]benzonitrile

4-[(3-benzyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl)methyl]benzonitrile (PubChem CID 134792915) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 4-[(3-benzyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(3-benzyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl)methyl]benzonitrile
PubChem CID134792915
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name4-[(3-benzyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC3(CC(Cc4ccccc4)=NO3)C2)cc1
InChIInChI=1S/C21H21N3O/c22-14-18-6-8-19(9-7-18)15-24-11-10-21(16-24)13-20(23-25-21)12-17-4-2-1-3-5-17/h1-9H,10-13,15-16H2
InChIKeyOTXKFVQLDPZZNP-UHFFFAOYSA-N
XLogP3.52
TPSA48.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-benzyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl)methyl]benzonitrile?
The IUPAC name of 4-[(3-benzyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl)methyl]benzonitrile (CID 134792915) is 4-[(3-benzyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(3-benzyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(3-benzyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl)methyl]benzonitrile is N#Cc1ccc(CN2CCC3(CC(Cc4ccccc4)=NO3)C2)cc1.
What is the InChIKey of 4-[(3-benzyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl)methyl]benzonitrile?
The InChIKey is OTXKFVQLDPZZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O/c22-14-18-6-8-19(9-7-18)15-24-11-10-21(16-24)13-20(23-25-21)12-17-4-2-1-3-5-17/h1-9H,10-13,15-16H2.
What are the key properties of 4-[(3-benzyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl)methyl]benzonitrile?
4-[(3-benzyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl)methyl]benzonitrile has a molecular weight of 331.42 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-benzyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl)methyl]benzonitrile is sourced from PubChem (CID 134792915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).