1-[2-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]-3-methylurea

C28H28F3N3O3 — CID 53473322

IUPAC1-[2-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]-3-methylurea
SMILESCNC(=O)NCC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-c3ccc(F)cc3F)cc2)C(=O)O1
InChIInChI=1S/C28H28F3N3O3/c1-18(19-3-5-20(6-4-19)24-12-11-23(30)17-25(24)31)34-16-14-28(37-27(34)36,13-15-33-26(35)32-2)21-7-9-22(29)10-8-21/h3-12,17-18H,13-16H2,1-2H3,(H2,32,33,35)/t18-,28+/m0/s1
InChIKeyQDIAPKPZNBARDD-XDBZFTIUSA-N
MW511.54 g/mol
LogP5.89
Rot. Bonds7

About 1-[2-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]-3-methylurea

1-[2-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]-3-methylurea (PubChem CID 53473322) has the molecular formula C28H28F3N3O3 and a molecular weight of 511.54 g/mol. Its IUPAC name is 1-[2-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]-3-methylurea.

Molecular Properties

Compound Name1-[2-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]-3-methylurea
PubChem CID53473322
Molecular FormulaC28H28F3N3O3
Molecular Weight511.54 g/mol
Exact Mass511.21
IUPAC Name1-[2-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]-3-methylurea
SMILESCNC(=O)NCC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-c3ccc(F)cc3F)cc2)C(=O)O1
InChIInChI=1S/C28H28F3N3O3/c1-18(19-3-5-20(6-4-19)24-12-11-23(30)17-25(24)31)34-16-14-28(37-27(34)36,13-15-33-26(35)32-2)21-7-9-22(29)10-8-21/h3-12,17-18H,13-16H2,1-2H3,(H2,32,33,35)/t18-,28+/m0/s1
InChIKeyQDIAPKPZNBARDD-XDBZFTIUSA-N
XLogP5.89
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.54
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]-3-methylurea?
The IUPAC name of 1-[2-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]-3-methylurea (CID 53473322) is 1-[2-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]-3-methylurea.
What is the SMILES notation for 1-[2-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]-3-methylurea?
The canonical SMILES for 1-[2-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]-3-methylurea is CNC(=O)NCC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-c3ccc(F)cc3F)cc2)C(=O)O1.
What is the InChIKey of 1-[2-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]-3-methylurea?
The InChIKey is QDIAPKPZNBARDD-XDBZFTIUSA-N. The full InChI is InChI=1S/C28H28F3N3O3/c1-18(19-3-5-20(6-4-19)24-12-11-23(30)17-25(24)31)34-16-14-28(37-27(34)36,13-15-33-26(35)32-2)21-7-9-22(29)10-8-21/h3-12,17-18H,13-16H2,1-2H3,(H2,32,33,35)/t18-,28+/m0/s1.
What are the key properties of 1-[2-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]-3-methylurea?
1-[2-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]-3-methylurea has a molecular weight of 511.54 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]-3-methylurea is sourced from PubChem (CID 53473322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).