4-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)benzonitrile

C17H19N3O3 — CID 22975687

IUPAC4-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)benzonitrile
SMILESCCN1CC2(CCN(C(=O)c3ccc(C#N)cc3)CC2)OC1=O
InChIInChI=1S/C17H19N3O3/c1-2-19-12-17(23-16(19)22)7-9-20(10-8-17)15(21)14-5-3-13(11-18)4-6-14/h3-6H,2,7-10,12H2,1H3
InChIKeyJMXSCUIZVBDPGY-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.01
Rot. Bonds2

About 4-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)benzonitrile

4-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)benzonitrile (PubChem CID 22975687) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 4-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)benzonitrile.

Molecular Properties

Compound Name4-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)benzonitrile
PubChem CID22975687
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name4-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)benzonitrile
SMILESCCN1CC2(CCN(C(=O)c3ccc(C#N)cc3)CC2)OC1=O
InChIInChI=1S/C17H19N3O3/c1-2-19-12-17(23-16(19)22)7-9-20(10-8-17)15(21)14-5-3-13(11-18)4-6-14/h3-6H,2,7-10,12H2,1H3
InChIKeyJMXSCUIZVBDPGY-UHFFFAOYSA-N
XLogP2.01
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[8-(4-cyanobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate
CID 20622697
8-(4-ethanimidoylbenzoyl)-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 20622662
4-[[8-(3,4-dichlorobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile
CID 66902239
3-ethyl-8-(2-morpholin-4-ylpyrimidine-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70758115
4-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]benzonitrile
CID 135105902
4-[2-[(2R)-2-hydroxypropyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl]benzonitrile
CID 97128200
4-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]benzonitrile
CID 133139578
8-[(2S)-2-amino-2-phenylacetyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70762711
3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(thiophene-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70759723
3-ethyl-8-(4-oxo-1H-quinoline-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70714965
3-hexyl-8-(2-methylpyrimidine-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70776384
3-[(3-bromophenyl)methyl]-8-(4-propylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 11992700

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)benzonitrile?
The IUPAC name of 4-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)benzonitrile (CID 22975687) is 4-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)benzonitrile.
What is the SMILES notation for 4-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)benzonitrile?
The canonical SMILES for 4-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)benzonitrile is CCN1CC2(CCN(C(=O)c3ccc(C#N)cc3)CC2)OC1=O.
What is the InChIKey of 4-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)benzonitrile?
The InChIKey is JMXSCUIZVBDPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-2-19-12-17(23-16(19)22)7-9-20(10-8-17)15(21)14-5-3-13(11-18)4-6-14/h3-6H,2,7-10,12H2,1H3.
What are the key properties of 4-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)benzonitrile?
4-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)benzonitrile has a molecular weight of 313.36 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)benzonitrile is sourced from PubChem (CID 22975687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).