(5S,6S)-4,5-dimethyl-6-phenyl-3-(3-phenylpropanoyl)-1,3,4-oxadiazinan-2-one

C20H22N2O3 — CID 11046023

IUPAC(5S,6S)-4,5-dimethyl-6-phenyl-3-(3-phenylpropanoyl)-1,3,4-oxadiazinan-2-one
SMILESC[C@H]1[C@H](c2ccccc2)OC(=O)N(C(=O)CCc2ccccc2)N1C
InChIInChI=1S/C20H22N2O3/c1-15-19(17-11-7-4-8-12-17)25-20(24)22(21(15)2)18(23)14-13-16-9-5-3-6-10-16/h3-12,15,19H,13-14H2,1-2H3/t15-,19+/m0/s1
InChIKeyCDISEUOPMOVHPI-HNAYVOBHSA-N
MW338.41 g/mol
LogP3.57
Rot. Bonds4

About (5S,6S)-4,5-dimethyl-6-phenyl-3-(3-phenylpropanoyl)-1,3,4-oxadiazinan-2-one

(5S,6S)-4,5-dimethyl-6-phenyl-3-(3-phenylpropanoyl)-1,3,4-oxadiazinan-2-one (PubChem CID 11046023) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is (5S,6S)-4,5-dimethyl-6-phenyl-3-(3-phenylpropanoyl)-1,3,4-oxadiazinan-2-one.

Molecular Properties

Compound Name(5S,6S)-4,5-dimethyl-6-phenyl-3-(3-phenylpropanoyl)-1,3,4-oxadiazinan-2-one
PubChem CID11046023
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name(5S,6S)-4,5-dimethyl-6-phenyl-3-(3-phenylpropanoyl)-1,3,4-oxadiazinan-2-one
SMILESC[C@H]1[C@H](c2ccccc2)OC(=O)N(C(=O)CCc2ccccc2)N1C
InChIInChI=1S/C20H22N2O3/c1-15-19(17-11-7-4-8-12-17)25-20(24)22(21(15)2)18(23)14-13-16-9-5-3-6-10-16/h3-12,15,19H,13-14H2,1-2H3/t15-,19+/m0/s1
InChIKeyCDISEUOPMOVHPI-HNAYVOBHSA-N
XLogP3.57
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-4,5-dimethyl-6-phenyl-3-(3-phenylpropanoyl)-1,3,4-oxadiazinan-2-one?
The IUPAC name of (5S,6S)-4,5-dimethyl-6-phenyl-3-(3-phenylpropanoyl)-1,3,4-oxadiazinan-2-one (CID 11046023) is (5S,6S)-4,5-dimethyl-6-phenyl-3-(3-phenylpropanoyl)-1,3,4-oxadiazinan-2-one.
What is the SMILES notation for (5S,6S)-4,5-dimethyl-6-phenyl-3-(3-phenylpropanoyl)-1,3,4-oxadiazinan-2-one?
The canonical SMILES for (5S,6S)-4,5-dimethyl-6-phenyl-3-(3-phenylpropanoyl)-1,3,4-oxadiazinan-2-one is C[C@H]1[C@H](c2ccccc2)OC(=O)N(C(=O)CCc2ccccc2)N1C.
What is the InChIKey of (5S,6S)-4,5-dimethyl-6-phenyl-3-(3-phenylpropanoyl)-1,3,4-oxadiazinan-2-one?
The InChIKey is CDISEUOPMOVHPI-HNAYVOBHSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-15-19(17-11-7-4-8-12-17)25-20(24)22(21(15)2)18(23)14-13-16-9-5-3-6-10-16/h3-12,15,19H,13-14H2,1-2H3/t15-,19+/m0/s1.
What are the key properties of (5S,6S)-4,5-dimethyl-6-phenyl-3-(3-phenylpropanoyl)-1,3,4-oxadiazinan-2-one?
(5S,6S)-4,5-dimethyl-6-phenyl-3-(3-phenylpropanoyl)-1,3,4-oxadiazinan-2-one has a molecular weight of 338.41 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-4,5-dimethyl-6-phenyl-3-(3-phenylpropanoyl)-1,3,4-oxadiazinan-2-one is sourced from PubChem (CID 11046023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).