(5S,6R)-5-acetyl-4-methylidene-6-(2-propoxyphenyl)-1,3-diazinan-2-one

C16H20N2O3 — CID 2169550

IUPAC(5S,6R)-5-acetyl-4-methylidene-6-(2-propoxyphenyl)-1,3-diazinan-2-one
SMILESC=C1NC(=O)N[C@@H](c2ccccc2OCCC)[C@@H]1C(C)=O
InChIInChI=1S/C16H20N2O3/c1-4-9-21-13-8-6-5-7-12(13)15-14(11(3)19)10(2)17-16(20)18-15/h5-8,14-15H,2,4,9H2,1,3H3,(H2,17,18,20)/t14-,15-/m0/s1
InChIKeyAFNJOVAIUHJNST-GJZGRUSLSA-N
MW288.35 g/mol
LogP2.55
Rot. Bonds5

About (5S,6R)-5-acetyl-4-methylidene-6-(2-propoxyphenyl)-1,3-diazinan-2-one

(5S,6R)-5-acetyl-4-methylidene-6-(2-propoxyphenyl)-1,3-diazinan-2-one (PubChem CID 2169550) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (5S,6R)-5-acetyl-4-methylidene-6-(2-propoxyphenyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(5S,6R)-5-acetyl-4-methylidene-6-(2-propoxyphenyl)-1,3-diazinan-2-one
PubChem CID2169550
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(5S,6R)-5-acetyl-4-methylidene-6-(2-propoxyphenyl)-1,3-diazinan-2-one
SMILESC=C1NC(=O)N[C@@H](c2ccccc2OCCC)[C@@H]1C(C)=O
InChIInChI=1S/C16H20N2O3/c1-4-9-21-13-8-6-5-7-12(13)15-14(11(3)19)10(2)17-16(20)18-15/h5-8,14-15H,2,4,9H2,1,3H3,(H2,17,18,20)/t14-,15-/m0/s1
InChIKeyAFNJOVAIUHJNST-GJZGRUSLSA-N
XLogP2.55
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-oxolan-2-yl]methyl (5R,6S)-4-methylidene-2-oxo-6-(2-propoxyphenyl)-1,3-diazinane-5-carboxylate
CID 2167772
propyl (4S,5S)-4-(2-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2170708
2-[2-[(4S,5S)-5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl]-4-bromophenoxy]acetamide
CID 2242862
(5S,6R)-N-benzyl-4-methylidene-2-oxo-6-(2-prop-2-enoxyphenyl)-1,3-diazinane-5-carboxamide
CID 2236408
5-acetyl-4-(3-ethoxy-4-methoxyphenyl)-6-methylidene-1,3-diazinan-2-one
CID 4752887
2-methoxyethyl (4R,5S)-4-(3-methoxy-4-propoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2252340
1-[(1S)-2-(2-propoxyphenyl)cyclopropyl]ethanone
CID 43828941
(4-methylcyclohexyl) (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate
CID 2054466
tert-butyl (4R)-6-methyl-2-oxo-4-(2-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7479338
2-ethoxyethyl (4R,5S)-4-(2-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2059592
ethyl (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate
CID 2141555
2-methylpropyl (4R,5R)-4-(3-methoxy-4-propoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2167608

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-5-acetyl-4-methylidene-6-(2-propoxyphenyl)-1,3-diazinan-2-one?
The IUPAC name of (5S,6R)-5-acetyl-4-methylidene-6-(2-propoxyphenyl)-1,3-diazinan-2-one (CID 2169550) is (5S,6R)-5-acetyl-4-methylidene-6-(2-propoxyphenyl)-1,3-diazinan-2-one.
What is the SMILES notation for (5S,6R)-5-acetyl-4-methylidene-6-(2-propoxyphenyl)-1,3-diazinan-2-one?
The canonical SMILES for (5S,6R)-5-acetyl-4-methylidene-6-(2-propoxyphenyl)-1,3-diazinan-2-one is C=C1NC(=O)N[C@@H](c2ccccc2OCCC)[C@@H]1C(C)=O.
What is the InChIKey of (5S,6R)-5-acetyl-4-methylidene-6-(2-propoxyphenyl)-1,3-diazinan-2-one?
The InChIKey is AFNJOVAIUHJNST-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-4-9-21-13-8-6-5-7-12(13)15-14(11(3)19)10(2)17-16(20)18-15/h5-8,14-15H,2,4,9H2,1,3H3,(H2,17,18,20)/t14-,15-/m0/s1.
What are the key properties of (5S,6R)-5-acetyl-4-methylidene-6-(2-propoxyphenyl)-1,3-diazinan-2-one?
(5S,6R)-5-acetyl-4-methylidene-6-(2-propoxyphenyl)-1,3-diazinan-2-one has a molecular weight of 288.35 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-5-acetyl-4-methylidene-6-(2-propoxyphenyl)-1,3-diazinan-2-one is sourced from PubChem (CID 2169550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).