3-[(2S)-3,3-dimethylbutan-2-yl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one

C18H26FNO3 — CID 42642284

IUPAC3-[(2S)-3,3-dimethylbutan-2-yl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one
SMILESC[C@H](N1CCC(CCO)(c2ccc(F)cc2)OC1=O)C(C)(C)C
InChIInChI=1S/C18H26FNO3/c1-13(17(2,3)4)20-11-9-18(10-12-21,23-16(20)22)14-5-7-15(19)8-6-14/h5-8,13,21H,9-12H2,1-4H3/t13-,18?/m0/s1
InChIKeyYHZCZJZJHBLECE-FVRDMJKUSA-N
MW323.41 g/mol
LogP3.68
Rot. Bonds4

About 3-[(2S)-3,3-dimethylbutan-2-yl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one

3-[(2S)-3,3-dimethylbutan-2-yl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one (PubChem CID 42642284) has the molecular formula C18H26FNO3 and a molecular weight of 323.41 g/mol. Its IUPAC name is 3-[(2S)-3,3-dimethylbutan-2-yl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[(2S)-3,3-dimethylbutan-2-yl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one
PubChem CID42642284
Molecular FormulaC18H26FNO3
Molecular Weight323.41 g/mol
Exact Mass323.19
IUPAC Name3-[(2S)-3,3-dimethylbutan-2-yl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one
SMILESC[C@H](N1CCC(CCO)(c2ccc(F)cc2)OC1=O)C(C)(C)C
InChIInChI=1S/C18H26FNO3/c1-13(17(2,3)4)20-11-9-18(10-12-21,23-16(20)22)14-5-7-15(19)8-6-14/h5-8,13,21H,9-12H2,1-4H3/t13-,18?/m0/s1
InChIKeyYHZCZJZJHBLECE-FVRDMJKUSA-N
XLogP3.68
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3,3-dimethylbutan-2-yl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one?
The IUPAC name of 3-[(2S)-3,3-dimethylbutan-2-yl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one (CID 42642284) is 3-[(2S)-3,3-dimethylbutan-2-yl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[(2S)-3,3-dimethylbutan-2-yl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one?
The canonical SMILES for 3-[(2S)-3,3-dimethylbutan-2-yl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one is C[C@H](N1CCC(CCO)(c2ccc(F)cc2)OC1=O)C(C)(C)C.
What is the InChIKey of 3-[(2S)-3,3-dimethylbutan-2-yl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one?
The InChIKey is YHZCZJZJHBLECE-FVRDMJKUSA-N. The full InChI is InChI=1S/C18H26FNO3/c1-13(17(2,3)4)20-11-9-18(10-12-21,23-16(20)22)14-5-7-15(19)8-6-14/h5-8,13,21H,9-12H2,1-4H3/t13-,18?/m0/s1.
What are the key properties of 3-[(2S)-3,3-dimethylbutan-2-yl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one?
3-[(2S)-3,3-dimethylbutan-2-yl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one has a molecular weight of 323.41 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3,3-dimethylbutan-2-yl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 42642284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).