6-phenyl-6-prop-2-enyl-3-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]-1,3-oxazinan-2-one

C26H26N2O2 — CID 67019714

IUPAC6-phenyl-6-prop-2-enyl-3-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]-1,3-oxazinan-2-one
SMILESC=CCC1(c2ccccc2)CCN([C@@H](C)c2ccc(-c3ccncc3)cc2)C(=O)O1
InChIInChI=1S/C26H26N2O2/c1-3-15-26(24-7-5-4-6-8-24)16-19-28(25(29)30-26)20(2)21-9-11-22(12-10-21)23-13-17-27-18-14-23/h3-14,17-18,20H,1,15-16,19H2,2H3/t20-,26?/m0/s1
InChIKeyVVXOGRHOTRMVOO-DQUNLGLBSA-N
MW398.51 g/mol
LogP6.12
Rot. Bonds6

About 6-phenyl-6-prop-2-enyl-3-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]-1,3-oxazinan-2-one

6-phenyl-6-prop-2-enyl-3-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]-1,3-oxazinan-2-one (PubChem CID 67019714) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 6-phenyl-6-prop-2-enyl-3-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name6-phenyl-6-prop-2-enyl-3-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]-1,3-oxazinan-2-one
PubChem CID67019714
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Name6-phenyl-6-prop-2-enyl-3-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]-1,3-oxazinan-2-one
SMILESC=CCC1(c2ccccc2)CCN([C@@H](C)c2ccc(-c3ccncc3)cc2)C(=O)O1
InChIInChI=1S/C26H26N2O2/c1-3-15-26(24-7-5-4-6-8-24)16-19-28(25(29)30-26)20(2)21-9-11-22(12-10-21)23-13-17-27-18-14-23/h3-14,17-18,20H,1,15-16,19H2,2H3/t20-,26?/m0/s1
InChIKeyVVXOGRHOTRMVOO-DQUNLGLBSA-N
XLogP6.12
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-6-prop-2-enyl-3-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]-1,3-oxazinan-2-one?
The IUPAC name of 6-phenyl-6-prop-2-enyl-3-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]-1,3-oxazinan-2-one (CID 67019714) is 6-phenyl-6-prop-2-enyl-3-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]-1,3-oxazinan-2-one.
What is the SMILES notation for 6-phenyl-6-prop-2-enyl-3-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]-1,3-oxazinan-2-one?
The canonical SMILES for 6-phenyl-6-prop-2-enyl-3-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]-1,3-oxazinan-2-one is C=CCC1(c2ccccc2)CCN([C@@H](C)c2ccc(-c3ccncc3)cc2)C(=O)O1.
What is the InChIKey of 6-phenyl-6-prop-2-enyl-3-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]-1,3-oxazinan-2-one?
The InChIKey is VVXOGRHOTRMVOO-DQUNLGLBSA-N. The full InChI is InChI=1S/C26H26N2O2/c1-3-15-26(24-7-5-4-6-8-24)16-19-28(25(29)30-26)20(2)21-9-11-22(12-10-21)23-13-17-27-18-14-23/h3-14,17-18,20H,1,15-16,19H2,2H3/t20-,26?/m0/s1.
What are the key properties of 6-phenyl-6-prop-2-enyl-3-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]-1,3-oxazinan-2-one?
6-phenyl-6-prop-2-enyl-3-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]-1,3-oxazinan-2-one has a molecular weight of 398.51 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-6-prop-2-enyl-3-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 67019714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).