(4R,5S)-4-(2,4-dimethylphenyl)-6-methylidene-5-(morpholine-4-carbonyl)-1,3-diazinan-2-one

C18H23N3O3 — CID 2377246

IUPAC(4R,5S)-4-(2,4-dimethylphenyl)-6-methylidene-5-(morpholine-4-carbonyl)-1,3-diazinan-2-one
SMILESC=C1NC(=O)N[C@@H](c2ccc(C)cc2C)[C@@H]1C(=O)N1CCOCC1
InChIInChI=1S/C18H23N3O3/c1-11-4-5-14(12(2)10-11)16-15(13(3)19-18(23)20-16)17(22)21-6-8-24-9-7-21/h4-5,10,15-16H,3,6-9H2,1-2H3,(H2,19,20,23)/t15-,16+/m1/s1
InChIKeyGZBSZWSHIPMWMK-CVEARBPZSA-N
MW329.40 g/mol
LogP1.65
Rot. Bonds2

About (4R,5S)-4-(2,4-dimethylphenyl)-6-methylidene-5-(morpholine-4-carbonyl)-1,3-diazinan-2-one

(4R,5S)-4-(2,4-dimethylphenyl)-6-methylidene-5-(morpholine-4-carbonyl)-1,3-diazinan-2-one (PubChem CID 2377246) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is (4R,5S)-4-(2,4-dimethylphenyl)-6-methylidene-5-(morpholine-4-carbonyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4R,5S)-4-(2,4-dimethylphenyl)-6-methylidene-5-(morpholine-4-carbonyl)-1,3-diazinan-2-one
PubChem CID2377246
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(4R,5S)-4-(2,4-dimethylphenyl)-6-methylidene-5-(morpholine-4-carbonyl)-1,3-diazinan-2-one
SMILESC=C1NC(=O)N[C@@H](c2ccc(C)cc2C)[C@@H]1C(=O)N1CCOCC1
InChIInChI=1S/C18H23N3O3/c1-11-4-5-14(12(2)10-11)16-15(13(3)19-18(23)20-16)17(22)21-6-8-24-9-7-21/h4-5,10,15-16H,3,6-9H2,1-2H3,(H2,19,20,23)/t15-,16+/m1/s1
InChIKeyGZBSZWSHIPMWMK-CVEARBPZSA-N
XLogP1.65
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-(2,4-dimethylphenyl)-6-methylidene-5-(morpholine-4-carbonyl)-1,3-diazinan-2-one?
The IUPAC name of (4R,5S)-4-(2,4-dimethylphenyl)-6-methylidene-5-(morpholine-4-carbonyl)-1,3-diazinan-2-one (CID 2377246) is (4R,5S)-4-(2,4-dimethylphenyl)-6-methylidene-5-(morpholine-4-carbonyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4R,5S)-4-(2,4-dimethylphenyl)-6-methylidene-5-(morpholine-4-carbonyl)-1,3-diazinan-2-one?
The canonical SMILES for (4R,5S)-4-(2,4-dimethylphenyl)-6-methylidene-5-(morpholine-4-carbonyl)-1,3-diazinan-2-one is C=C1NC(=O)N[C@@H](c2ccc(C)cc2C)[C@@H]1C(=O)N1CCOCC1.
What is the InChIKey of (4R,5S)-4-(2,4-dimethylphenyl)-6-methylidene-5-(morpholine-4-carbonyl)-1,3-diazinan-2-one?
The InChIKey is GZBSZWSHIPMWMK-CVEARBPZSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-11-4-5-14(12(2)10-11)16-15(13(3)19-18(23)20-16)17(22)21-6-8-24-9-7-21/h4-5,10,15-16H,3,6-9H2,1-2H3,(H2,19,20,23)/t15-,16+/m1/s1.
What are the key properties of (4R,5S)-4-(2,4-dimethylphenyl)-6-methylidene-5-(morpholine-4-carbonyl)-1,3-diazinan-2-one?
(4R,5S)-4-(2,4-dimethylphenyl)-6-methylidene-5-(morpholine-4-carbonyl)-1,3-diazinan-2-one has a molecular weight of 329.40 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-(2,4-dimethylphenyl)-6-methylidene-5-(morpholine-4-carbonyl)-1,3-diazinan-2-one is sourced from PubChem (CID 2377246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).