4-[1-(4,4-dimethyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl)-1-oxopropan-2-yl]benzonitrile

C18H21N3O3 — CID 167889422

IUPAC4-[1-(4,4-dimethyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl)-1-oxopropan-2-yl]benzonitrile
SMILESCC(C(=O)N1CCC2(C1)OC(=O)NC2(C)C)c1ccc(C#N)cc1
InChIInChI=1S/C18H21N3O3/c1-12(14-6-4-13(10-19)5-7-14)15(22)21-9-8-18(11-21)17(2,3)20-16(23)24-18/h4-7,12H,8-9,11H2,1-3H3,(H,20,23)
InChIKeySJVLDCRWORNKIQ-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.15
Rot. Bonds2

About 4-[1-(4,4-dimethyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl)-1-oxopropan-2-yl]benzonitrile

4-[1-(4,4-dimethyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl)-1-oxopropan-2-yl]benzonitrile (PubChem CID 167889422) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 4-[1-(4,4-dimethyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl)-1-oxopropan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(4,4-dimethyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl)-1-oxopropan-2-yl]benzonitrile
PubChem CID167889422
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name4-[1-(4,4-dimethyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl)-1-oxopropan-2-yl]benzonitrile
SMILESCC(C(=O)N1CCC2(C1)OC(=O)NC2(C)C)c1ccc(C#N)cc1
InChIInChI=1S/C18H21N3O3/c1-12(14-6-4-13(10-19)5-7-14)15(22)21-9-8-18(11-21)17(2,3)20-16(23)24-18/h4-7,12H,8-9,11H2,1-3H3,(H,20,23)
InChIKeySJVLDCRWORNKIQ-UHFFFAOYSA-N
XLogP2.15
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4,4-dimethyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl)-1-oxopropan-2-yl]benzonitrile?
The IUPAC name of 4-[1-(4,4-dimethyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl)-1-oxopropan-2-yl]benzonitrile (CID 167889422) is 4-[1-(4,4-dimethyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl)-1-oxopropan-2-yl]benzonitrile.
What is the SMILES notation for 4-[1-(4,4-dimethyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl)-1-oxopropan-2-yl]benzonitrile?
The canonical SMILES for 4-[1-(4,4-dimethyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl)-1-oxopropan-2-yl]benzonitrile is CC(C(=O)N1CCC2(C1)OC(=O)NC2(C)C)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-(4,4-dimethyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl)-1-oxopropan-2-yl]benzonitrile?
The InChIKey is SJVLDCRWORNKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12(14-6-4-13(10-19)5-7-14)15(22)21-9-8-18(11-21)17(2,3)20-16(23)24-18/h4-7,12H,8-9,11H2,1-3H3,(H,20,23).
What are the key properties of 4-[1-(4,4-dimethyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl)-1-oxopropan-2-yl]benzonitrile?
4-[1-(4,4-dimethyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl)-1-oxopropan-2-yl]benzonitrile has a molecular weight of 327.38 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4,4-dimethyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl)-1-oxopropan-2-yl]benzonitrile is sourced from PubChem (CID 167889422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).