(4S,5S,6R)-5-acetyl-1-benzyl-6-methyl-4-(2-phenylethyl)-1,3-diazinan-2-one

C22H26N2O2 — CID 16745555

IUPAC(4S,5S,6R)-5-acetyl-1-benzyl-6-methyl-4-(2-phenylethyl)-1,3-diazinan-2-one
SMILESCC(=O)[C@H]1[C@H](CCc2ccccc2)NC(=O)N(Cc2ccccc2)[C@@H]1C
InChIInChI=1S/C22H26N2O2/c1-16-21(17(2)25)20(14-13-18-9-5-3-6-10-18)23-22(26)24(16)15-19-11-7-4-8-12-19/h3-12,16,20-21H,13-15H2,1-2H3,(H,23,26)/t16-,20+,21+/m1/s1
InChIKeyVSGYGFSXLCLXFJ-CZAAIQMYSA-N
MW350.46 g/mol
LogP3.81
Rot. Bonds6

About (4S,5S,6R)-5-acetyl-1-benzyl-6-methyl-4-(2-phenylethyl)-1,3-diazinan-2-one

(4S,5S,6R)-5-acetyl-1-benzyl-6-methyl-4-(2-phenylethyl)-1,3-diazinan-2-one (PubChem CID 16745555) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is (4S,5S,6R)-5-acetyl-1-benzyl-6-methyl-4-(2-phenylethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4S,5S,6R)-5-acetyl-1-benzyl-6-methyl-4-(2-phenylethyl)-1,3-diazinan-2-one
PubChem CID16745555
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name(4S,5S,6R)-5-acetyl-1-benzyl-6-methyl-4-(2-phenylethyl)-1,3-diazinan-2-one
SMILESCC(=O)[C@H]1[C@H](CCc2ccccc2)NC(=O)N(Cc2ccccc2)[C@@H]1C
InChIInChI=1S/C22H26N2O2/c1-16-21(17(2)25)20(14-13-18-9-5-3-6-10-18)23-22(26)24(16)15-19-11-7-4-8-12-19/h3-12,16,20-21H,13-15H2,1-2H3,(H,23,26)/t16-,20+,21+/m1/s1
InChIKeyVSGYGFSXLCLXFJ-CZAAIQMYSA-N
XLogP3.81
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R)-5-acetyl-1-benzyl-6-methyl-4-(2-phenylethyl)-1,3-diazinan-2-one?
The IUPAC name of (4S,5S,6R)-5-acetyl-1-benzyl-6-methyl-4-(2-phenylethyl)-1,3-diazinan-2-one (CID 16745555) is (4S,5S,6R)-5-acetyl-1-benzyl-6-methyl-4-(2-phenylethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4S,5S,6R)-5-acetyl-1-benzyl-6-methyl-4-(2-phenylethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4S,5S,6R)-5-acetyl-1-benzyl-6-methyl-4-(2-phenylethyl)-1,3-diazinan-2-one is CC(=O)[C@H]1[C@H](CCc2ccccc2)NC(=O)N(Cc2ccccc2)[C@@H]1C.
What is the InChIKey of (4S,5S,6R)-5-acetyl-1-benzyl-6-methyl-4-(2-phenylethyl)-1,3-diazinan-2-one?
The InChIKey is VSGYGFSXLCLXFJ-CZAAIQMYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-16-21(17(2)25)20(14-13-18-9-5-3-6-10-18)23-22(26)24(16)15-19-11-7-4-8-12-19/h3-12,16,20-21H,13-15H2,1-2H3,(H,23,26)/t16-,20+,21+/m1/s1.
What are the key properties of (4S,5S,6R)-5-acetyl-1-benzyl-6-methyl-4-(2-phenylethyl)-1,3-diazinan-2-one?
(4S,5S,6R)-5-acetyl-1-benzyl-6-methyl-4-(2-phenylethyl)-1,3-diazinan-2-one has a molecular weight of 350.46 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R)-5-acetyl-1-benzyl-6-methyl-4-(2-phenylethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 16745555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).