6-(4-fluorophenyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one

C26H25FN2O3 — CID 66601270

IUPAC6-(4-fluorophenyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one
SMILESC=CCC1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-c3ccc(=O)[nH]c3)cc2)C(=O)O1
InChIInChI=1S/C26H25FN2O3/c1-3-14-26(22-9-11-23(27)12-10-22)15-16-29(25(31)32-26)18(2)19-4-6-20(7-5-19)21-8-13-24(30)28-17-21/h3-13,17-18H,1,14-16H2,2H3,(H,28,30)/t18-,26?/m0/s1
InChIKeyMHYHJIXQROQBKJ-MDYZWHIJSA-N
MW432.50 g/mol
LogP5.56
Rot. Bonds6

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

6-(4-fluorophenyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one (PubChem CID 66601270) has the molecular formula C26H25FN2O3 and a molecular weight of 432.50 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one
PubChem CID66601270
Molecular FormulaC26H25FN2O3
Molecular Weight432.50 g/mol
Exact Mass432.18
IUPAC Name6-(4-fluorophenyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one
SMILESC=CCC1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-c3ccc(=O)[nH]c3)cc2)C(=O)O1
InChIInChI=1S/C26H25FN2O3/c1-3-14-26(22-9-11-23(27)12-10-22)15-16-29(25(31)32-26)18(2)19-4-6-20(7-5-19)21-8-13-24(30)28-17-21/h3-13,17-18H,1,14-16H2,2H3,(H,28,30)/t18-,26?/m0/s1
InChIKeyMHYHJIXQROQBKJ-MDYZWHIJSA-N
XLogP5.56
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 55.56
H-Bond Donors ≤ 51
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-(4-fluorophenyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one?
The IUPAC name of 6-(4-fluorophenyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one (CID 66601270) is 6-(4-fluorophenyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one.
What is the SMILES notation for 6-(4-fluorophenyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one?
The canonical SMILES for 6-(4-fluorophenyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one is C=CCC1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-c3ccc(=O)[nH]c3)cc2)C(=O)O1.
What is the InChIKey of 6-(4-fluorophenyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one?
The InChIKey is MHYHJIXQROQBKJ-MDYZWHIJSA-N. The full InChI is InChI=1S/C26H25FN2O3/c1-3-14-26(22-9-11-23(27)12-10-22)15-16-29(25(31)32-26)18(2)19-4-6-20(7-5-19)21-8-13-24(30)28-17-21/h3-13,17-18H,1,14-16H2,2H3,(H,28,30)/t18-,26?/m0/s1.
What are the key properties of 6-(4-fluorophenyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one?
6-(4-fluorophenyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one has a molecular weight of 432.50 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one is sourced from PubChem (CID 66601270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).