(6R)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one

C28H30N2O3 — CID 58102364

IUPAC(6R)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one
SMILESC=C(C)C[C@]1(c2ccccc2)CCN([C@@H](C)c2ccc(-c3ccn(C)c(=O)c3)cc2)C(=O)O1
InChIInChI=1S/C28H30N2O3/c1-20(2)19-28(25-8-6-5-7-9-25)15-17-30(27(32)33-28)21(3)22-10-12-23(13-11-22)24-14-16-29(4)26(31)18-24/h5-14,16,18,21H,1,15,17,19H2,2-4H3/t21-,28-/m0/s1
InChIKeyZWANQYMIMSGXBO-KMRXNPHXSA-N
MW442.56 g/mol
LogP5.82
Rot. Bonds6

About (6R)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one

(6R)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one (PubChem CID 58102364) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is (6R)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6R)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one
PubChem CID58102364
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name(6R)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one
SMILESC=C(C)C[C@]1(c2ccccc2)CCN([C@@H](C)c2ccc(-c3ccn(C)c(=O)c3)cc2)C(=O)O1
InChIInChI=1S/C28H30N2O3/c1-20(2)19-28(25-8-6-5-7-9-25)15-17-30(27(32)33-28)21(3)22-10-12-23(13-11-22)24-14-16-29(4)26(31)18-24/h5-14,16,18,21H,1,15,17,19H2,2-4H3/t21-,28-/m0/s1
InChIKeyZWANQYMIMSGXBO-KMRXNPHXSA-N
XLogP5.82
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (6R)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of (6R)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one (CID 58102364) is (6R)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for (6R)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for (6R)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one is C=C(C)C[C@]1(c2ccccc2)CCN([C@@H](C)c2ccc(-c3ccn(C)c(=O)c3)cc2)C(=O)O1.
What is the InChIKey of (6R)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is ZWANQYMIMSGXBO-KMRXNPHXSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-20(2)19-28(25-8-6-5-7-9-25)15-17-30(27(32)33-28)21(3)22-10-12-23(13-11-22)24-14-16-29(4)26(31)18-24/h5-14,16,18,21H,1,15,17,19H2,2-4H3/t21-,28-/m0/s1.
What are the key properties of (6R)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one?
(6R)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 442.56 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 58102364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).