3-[(5R)-1-benzoyl-6-oxo-5-prop-2-enyl-1,3-diazinan-5-yl]propanenitrile

C17H19N3O2 — CID 154955610

IUPAC3-[(5R)-1-benzoyl-6-oxo-5-prop-2-enyl-1,3-diazinan-5-yl]propanenitrile
SMILESC=CC[C@]1(CCC#N)CNCN(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C17H19N3O2/c1-2-9-17(10-6-11-18)12-19-13-20(16(17)22)15(21)14-7-4-3-5-8-14/h2-5,7-8,19H,1,6,9-10,12-13H2/t17-/m0/s1
InChIKeyAEOXYFWGYXKZGM-KRWDZBQOSA-N
MW297.36 g/mol
LogP2.08
Rot. Bonds5

About 3-[(5R)-1-benzoyl-6-oxo-5-prop-2-enyl-1,3-diazinan-5-yl]propanenitrile

3-[(5R)-1-benzoyl-6-oxo-5-prop-2-enyl-1,3-diazinan-5-yl]propanenitrile (PubChem CID 154955610) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 3-[(5R)-1-benzoyl-6-oxo-5-prop-2-enyl-1,3-diazinan-5-yl]propanenitrile.

Molecular Properties

Compound Name3-[(5R)-1-benzoyl-6-oxo-5-prop-2-enyl-1,3-diazinan-5-yl]propanenitrile
PubChem CID154955610
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name3-[(5R)-1-benzoyl-6-oxo-5-prop-2-enyl-1,3-diazinan-5-yl]propanenitrile
SMILESC=CC[C@]1(CCC#N)CNCN(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C17H19N3O2/c1-2-9-17(10-6-11-18)12-19-13-20(16(17)22)15(21)14-7-4-3-5-8-14/h2-5,7-8,19H,1,6,9-10,12-13H2/t17-/m0/s1
InChIKeyAEOXYFWGYXKZGM-KRWDZBQOSA-N
XLogP2.08
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl 4-benzoyl-2-(2-cyanoethyl)-3-oxomorpholine-2-carboxylate
CID 121263056
prop-2-enyl 1-benzoyl-5-(3-methoxy-3-oxopropyl)-6-oxo-1,3-diazinane-5-carboxylate
CID 154955626
(5R)-3-benzoyl-5-ethyl-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylic acid
CID 154944559
(3S)-1-benzoyl-3-methyl-3-prop-2-enylpiperidin-2-one
CID 53495094
(3R)-1-benzoyl-3-fluoro-3-prop-2-enylpiperidin-2-one
CID 53495123
tert-butyl (5R)-3-benzoyl-5-ethyl-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylate
CID 175731164
tert-butyl (5R)-3-benzoyl-5-(3-methoxy-3-oxopropyl)-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylate
CID 175731302
tert-butyl N-[[(2R)-4-benzoyl-3-oxo-2-prop-2-enylpiperazin-2-yl]methyl]carbamate
CID 175731169
4-benzoyl-3-oxo-2-(phenylmethoxymethyl)-2-prop-2-enylpiperazine-1-carboxylic acid
CID 154944558
(3S)-1-benzoyl-2-oxo-3-(3-phenylprop-2-enyl)piperidine-3-carboxylic acid
CID 138595276
(3S)-1,4-dibenzoyl-3-prop-2-enylpiperazin-2-one
CID 146607210
methyl (2R,3S)-1-benzoyl-3-phenyl-2-prop-2-enylaziridine-2-carboxylate
CID 10687229

Frequently Asked Questions

What is the IUPAC name of 3-[(5R)-1-benzoyl-6-oxo-5-prop-2-enyl-1,3-diazinan-5-yl]propanenitrile?
The IUPAC name of 3-[(5R)-1-benzoyl-6-oxo-5-prop-2-enyl-1,3-diazinan-5-yl]propanenitrile (CID 154955610) is 3-[(5R)-1-benzoyl-6-oxo-5-prop-2-enyl-1,3-diazinan-5-yl]propanenitrile.
What is the SMILES notation for 3-[(5R)-1-benzoyl-6-oxo-5-prop-2-enyl-1,3-diazinan-5-yl]propanenitrile?
The canonical SMILES for 3-[(5R)-1-benzoyl-6-oxo-5-prop-2-enyl-1,3-diazinan-5-yl]propanenitrile is C=CC[C@]1(CCC#N)CNCN(C(=O)c2ccccc2)C1=O.
What is the InChIKey of 3-[(5R)-1-benzoyl-6-oxo-5-prop-2-enyl-1,3-diazinan-5-yl]propanenitrile?
The InChIKey is AEOXYFWGYXKZGM-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-2-9-17(10-6-11-18)12-19-13-20(16(17)22)15(21)14-7-4-3-5-8-14/h2-5,7-8,19H,1,6,9-10,12-13H2/t17-/m0/s1.
What are the key properties of 3-[(5R)-1-benzoyl-6-oxo-5-prop-2-enyl-1,3-diazinan-5-yl]propanenitrile?
3-[(5R)-1-benzoyl-6-oxo-5-prop-2-enyl-1,3-diazinan-5-yl]propanenitrile has a molecular weight of 297.36 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5R)-1-benzoyl-6-oxo-5-prop-2-enyl-1,3-diazinan-5-yl]propanenitrile is sourced from PubChem (CID 154955610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).