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

C28H31FN2O4S — CID 91603450

IUPACN-[3-[3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propyl]methanesulfonamide
SMILESCC(c1ccc(-c2ccc(F)cc2)cc1)N1CCC(CCCNS(C)(=O)=O)(c2ccccc2)OC1=O
InChIInChI=1S/C28H31FN2O4S/c1-21(22-9-11-23(12-10-22)24-13-15-26(29)16-14-24)31-20-18-28(35-27(31)32,25-7-4-3-5-8-25)17-6-19-30-36(2,33)34/h3-5,7-16,21,30H,6,17-20H2,1-2H3
InChIKeyBQCXLHLPSDTZNI-UHFFFAOYSA-N
MW510.63 g/mol
LogP5.62
Rot. Bonds9

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

N-[3-[3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propyl]methanesulfonamide (PubChem CID 91603450) has the molecular formula C28H31FN2O4S and a molecular weight of 510.63 g/mol. Its IUPAC name is N-[3-[3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propyl]methanesulfonamide
PubChem CID91603450
Molecular FormulaC28H31FN2O4S
Molecular Weight510.63 g/mol
Exact Mass510.20
IUPAC NameN-[3-[3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propyl]methanesulfonamide
SMILESCC(c1ccc(-c2ccc(F)cc2)cc1)N1CCC(CCCNS(C)(=O)=O)(c2ccccc2)OC1=O
InChIInChI=1S/C28H31FN2O4S/c1-21(22-9-11-23(12-10-22)24-13-15-26(29)16-14-24)31-20-18-28(35-27(31)32,25-7-4-3-5-8-25)17-6-19-30-36(2,33)34/h3-5,7-16,21,30H,6,17-20H2,1-2H3
InChIKeyBQCXLHLPSDTZNI-UHFFFAOYSA-N
XLogP5.62
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.63
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-[3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propyl]methanesulfonamide with MolForge

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Related Compounds

N-[3-[6-(4-fluorophenyl)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide
CID 66856319
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-[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-[3-[(6S)-3-[(2S)-3,3-dimethylbutan-2-yl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide
CID 67444850
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
(6S)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-1,3-oxazinan-2-one
CID 53473233
6-(2-hydroxyethyl)-6-phenyl-3-[(1S)-1-(4-phenylphenyl)ethyl]-1,3-oxazinan-2-one
CID 66857539
6-butyl-6-(4-fluorophenyl)-3-[1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one
CID 91576367
N-[2-[(6S)-3-[(2S)-3,3-dimethylbutan-2-yl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]methanesulfonamide
CID 42642287
6-(3-hydroxypropyl)-3-[1-[4-(2-oxo-1H-pyridin-4-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
CID 91005848
6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-oxidopyridin-1-ium-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
CID 66857994
3-[(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propyl dihydrogen phosphate
CID 66857733

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propyl]methanesulfonamide?
The IUPAC name of N-[3-[3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propyl]methanesulfonamide (CID 91603450) is N-[3-[3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propyl]methanesulfonamide is CC(c1ccc(-c2ccc(F)cc2)cc1)N1CCC(CCCNS(C)(=O)=O)(c2ccccc2)OC1=O.
What is the InChIKey of N-[3-[3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propyl]methanesulfonamide?
The InChIKey is BQCXLHLPSDTZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O4S/c1-21(22-9-11-23(12-10-22)24-13-15-26(29)16-14-24)31-20-18-28(35-27(31)32,25-7-4-3-5-8-25)17-6-19-30-36(2,33)34/h3-5,7-16,21,30H,6,17-20H2,1-2H3.
What are the key properties of N-[3-[3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propyl]methanesulfonamide?
N-[3-[3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propyl]methanesulfonamide has a molecular weight of 510.63 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propyl]methanesulfonamide is sourced from PubChem (CID 91603450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).