N-[3-[6-(4-fluorophenyl)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide

C23H29FN2O5S — CID 66856319

IUPACN-[3-[6-(4-fluorophenyl)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide
SMILESCOc1ccc([C@H](C)N2CCC(CCCNS(C)(=O)=O)(c3ccc(F)cc3)OC2=O)cc1
InChIInChI=1S/C23H29FN2O5S/c1-17(18-5-11-21(30-2)12-6-18)26-16-14-23(31-22(26)27,13-4-15-25-32(3,28)29)19-7-9-20(24)10-8-19/h5-12,17,25H,4,13-16H2,1-3H3/t17-,23?/m0/s1
InChIKeyOKTFLOUVCVASEX-NVHKAFQKSA-N
MW464.56 g/mol
LogP3.96
Rot. Bonds9

About N-[3-[6-(4-fluorophenyl)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide

N-[3-[6-(4-fluorophenyl)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide (PubChem CID 66856319) has the molecular formula C23H29FN2O5S and a molecular weight of 464.56 g/mol. Its IUPAC name is N-[3-[6-(4-fluorophenyl)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[6-(4-fluorophenyl)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide
PubChem CID66856319
Molecular FormulaC23H29FN2O5S
Molecular Weight464.56 g/mol
Exact Mass464.18
IUPAC NameN-[3-[6-(4-fluorophenyl)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide
SMILESCOc1ccc([C@H](C)N2CCC(CCCNS(C)(=O)=O)(c3ccc(F)cc3)OC2=O)cc1
InChIInChI=1S/C23H29FN2O5S/c1-17(18-5-11-21(30-2)12-6-18)26-16-14-23(31-22(26)27,13-4-15-25-32(3,28)29)19-7-9-20(24)10-8-19/h5-12,17,25H,4,13-16H2,1-3H3/t17-,23?/m0/s1
InChIKeyOKTFLOUVCVASEX-NVHKAFQKSA-N
XLogP3.96
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propyl]methanesulfonamide
CID 91603450
N-[3-[(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide
CID 58109457
N-[3-[(6S)-3-[(2S)-3,3-dimethylbutan-2-yl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide
CID 67444850
N-[2-[(6S)-3-[(2S)-3,3-dimethylbutan-2-yl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]methanesulfonamide
CID 42642287
N-[3-[6-(4-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]-2-hydroxypropyl]methanesulfonamide
CID 66857300
6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[1-[4-(5-methoxy-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one
CID 90905823
(6R)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
CID 58109366
N-[3-[(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropyl]methanesulfonamide
CID 66856764
(6S)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-1,3-oxazinan-2-one
CID 53473233
N-[2-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]methanesulfonamide;6-(3-hydroxypropyl)-6-phenyl-3-[1-(4-pyridin-4-ylphenyl)ethyl]-1,3-oxazinan-2-one
CID 87550843
N-[2-[(6S)-3-[(1S)-1-cyclohexylethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]methanesulfonamide
CID 58109744
3-[1-(4-cyclopropylphenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
CID 91440812

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(4-fluorophenyl)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide?
The IUPAC name of N-[3-[6-(4-fluorophenyl)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide (CID 66856319) is N-[3-[6-(4-fluorophenyl)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[6-(4-fluorophenyl)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[6-(4-fluorophenyl)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide is COc1ccc([C@H](C)N2CCC(CCCNS(C)(=O)=O)(c3ccc(F)cc3)OC2=O)cc1.
What is the InChIKey of N-[3-[6-(4-fluorophenyl)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide?
The InChIKey is OKTFLOUVCVASEX-NVHKAFQKSA-N. The full InChI is InChI=1S/C23H29FN2O5S/c1-17(18-5-11-21(30-2)12-6-18)26-16-14-23(31-22(26)27,13-4-15-25-32(3,28)29)19-7-9-20(24)10-8-19/h5-12,17,25H,4,13-16H2,1-3H3/t17-,23?/m0/s1.
What are the key properties of N-[3-[6-(4-fluorophenyl)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide?
N-[3-[6-(4-fluorophenyl)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide has a molecular weight of 464.56 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(4-fluorophenyl)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide is sourced from PubChem (CID 66856319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).