3-[3-[1-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropanamide;fluorobenzene

C23H27ClF2N2O3 — CID 143755655

IUPAC3-[3-[1-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropanamide;fluorobenzene
SMILESCC(c1ccc(Cl)cc1F)N1CCC(CC(C)(C)C(N)=O)OC1=O.Fc1ccccc1
InChIInChI=1S/C17H22ClFN2O3.C6H5F/c1-10(13-5-4-11(18)8-14(13)19)21-7-6-12(24-16(21)23)9-17(2,3)15(20)22;7-6-4-2-1-3-5-6/h4-5,8,10,12H,6-7,9H2,1-3H3,(H2,20,22);1-5H
InChIKeyLNGSJHZVVLBIKM-UHFFFAOYSA-N
MW452.93 g/mol
LogP5.48
Rot. Bonds5

About 3-[3-[1-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropanamide;fluorobenzene

3-[3-[1-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropanamide;fluorobenzene (PubChem CID 143755655) has the molecular formula C23H27ClF2N2O3 and a molecular weight of 452.93 g/mol. Its IUPAC name is 3-[3-[1-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropanamide;fluorobenzene.

Molecular Properties

Compound Name3-[3-[1-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropanamide;fluorobenzene
PubChem CID143755655
Molecular FormulaC23H27ClF2N2O3
Molecular Weight452.93 g/mol
Exact Mass452.17
IUPAC Name3-[3-[1-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropanamide;fluorobenzene
SMILESCC(c1ccc(Cl)cc1F)N1CCC(CC(C)(C)C(N)=O)OC1=O.Fc1ccccc1
InChIInChI=1S/C17H22ClFN2O3.C6H5F/c1-10(13-5-4-11(18)8-14(13)19)21-7-6-12(24-16(21)23)9-17(2,3)15(20)22;7-6-4-2-1-3-5-6/h4-5,8,10,12H,6-7,9H2,1-3H3,(H2,20,22);1-5H
InChIKeyLNGSJHZVVLBIKM-UHFFFAOYSA-N
XLogP5.48
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.93
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropanamide;fluorobenzene?
The IUPAC name of 3-[3-[1-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropanamide;fluorobenzene (CID 143755655) is 3-[3-[1-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropanamide;fluorobenzene.
What is the SMILES notation for 3-[3-[1-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropanamide;fluorobenzene?
The canonical SMILES for 3-[3-[1-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropanamide;fluorobenzene is CC(c1ccc(Cl)cc1F)N1CCC(CC(C)(C)C(N)=O)OC1=O.Fc1ccccc1.
What is the InChIKey of 3-[3-[1-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropanamide;fluorobenzene?
The InChIKey is LNGSJHZVVLBIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN2O3.C6H5F/c1-10(13-5-4-11(18)8-14(13)19)21-7-6-12(24-16(21)23)9-17(2,3)15(20)22;7-6-4-2-1-3-5-6/h4-5,8,10,12H,6-7,9H2,1-3H3,(H2,20,22);1-5H.
What are the key properties of 3-[3-[1-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropanamide;fluorobenzene?
3-[3-[1-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropanamide;fluorobenzene has a molecular weight of 452.93 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropanamide;fluorobenzene is sourced from PubChem (CID 143755655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).