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

C53H55F3N4O7S — CID 87550843

IUPACN-[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
SMILESCC(c1ccc(-c2ccc(F)cc2F)cc1)N1CCC(CCNS(C)(=O)=O)(c2ccc(F)cc2)OC1=O.CC(c1ccc(-c2ccncc2)cc1)N1CCC(CCCO)(c2ccccc2)OC1=O
InChIInChI=1S/C27H27F3N2O4S.C26H28N2O3/c1-18(19-3-5-20(6-4-19)24-12-11-23(29)17-25(24)30)32-16-14-27(36-26(32)33,13-15-31-37(2,34)35)21-7-9-22(28)10-8-21;1-20(21-8-10-22(11-9-21)23-12-16-27-17-13-23)28-18-15-26(14-5-19-29,31-25(28)30)24-6-3-2-4-7-24/h3-12,17-18,31H,13-16H2,1-2H3;2-4,6-13,16-17,20,29H,5,14-15,18-19H2,1H3
InChIKeyWKTSWRAOTUGOEY-UHFFFAOYSA-N
MW949.11 g/mol
LogP10.83
Rot. Bonds15

About 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

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 (PubChem CID 87550843) has the molecular formula C53H55F3N4O7S and a molecular weight of 949.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID87550843
Molecular FormulaC53H55F3N4O7S
Molecular Weight949.11 g/mol
Exact Mass948.37
IUPAC NameN-[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
SMILESCC(c1ccc(-c2ccc(F)cc2F)cc1)N1CCC(CCNS(C)(=O)=O)(c2ccc(F)cc2)OC1=O.CC(c1ccc(-c2ccncc2)cc1)N1CCC(CCCO)(c2ccccc2)OC1=O
InChIInChI=1S/C27H27F3N2O4S.C26H28N2O3/c1-18(19-3-5-20(6-4-19)24-12-11-23(29)17-25(24)30)32-16-14-27(36-26(32)33,13-15-31-37(2,34)35)21-7-9-22(28)10-8-21;1-20(21-8-10-22(11-9-21)23-12-16-27-17-13-23)28-18-15-26(14-5-19-29,31-25(28)30)24-6-3-2-4-7-24/h3-12,17-18,31H,13-16H2,1-2H3;2-4,6-13,16-17,20,29H,5,14-15,18-19H2,1H3
InChIKeyWKTSWRAOTUGOEY-UHFFFAOYSA-N
XLogP10.83
TPSA138.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.11
LogP ≤ 510.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(c1ccc(-c2ccc(F)cc2F)cc1)N1CCC(CCNS(C)(=O)=O)(c2ccc(F)cc2)OC1=O.CC(c1ccc(-c2ccncc2)cc1)N1CCC(CCCO)(c2ccccc2)OC1=O.
What is the InChIKey of 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?
The InChIKey is WKTSWRAOTUGOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O4S.C26H28N2O3/c1-18(19-3-5-20(6-4-19)24-12-11-23(29)17-25(24)30)32-16-14-27(36-26(32)33,13-15-31-37(2,34)35)21-7-9-22(28)10-8-21;1-20(21-8-10-22(11-9-21)23-12-16-27-17-13-23)28-18-15-26(14-5-19-29,31-25(28)30)24-6-3-2-4-7-24/h3-12,17-18,31H,13-16H2,1-2H3;2-4,6-13,16-17,20,29H,5,14-15,18-19H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 949.11 g/mol, XLogP of 10.83, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87550843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).