(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-[2-(methylamino)ethyl]-1,3-oxazinan-2-one

C27H27F3N2O2 — CID 66856519

IUPAC(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-[2-(methylamino)ethyl]-1,3-oxazinan-2-one
SMILESCNCC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-c3ccc(F)cc3F)cc2)C(=O)O1
InChIInChI=1S/C27H27F3N2O2/c1-18(19-3-5-20(6-4-19)24-12-11-23(29)17-25(24)30)32-16-14-27(13-15-31-2,34-26(32)33)21-7-9-22(28)10-8-21/h3-12,17-18,31H,13-16H2,1-2H3/t18-,27+/m0/s1
InChIKeySPSBLSUYVNKEHO-XRHLQHRESA-N
MW468.52 g/mol
LogP6.18
Rot. Bonds7

About (6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-[2-(methylamino)ethyl]-1,3-oxazinan-2-one

(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-[2-(methylamino)ethyl]-1,3-oxazinan-2-one (PubChem CID 66856519) has the molecular formula C27H27F3N2O2 and a molecular weight of 468.52 g/mol. Its IUPAC name is (6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-[2-(methylamino)ethyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-[2-(methylamino)ethyl]-1,3-oxazinan-2-one
PubChem CID66856519
Molecular FormulaC27H27F3N2O2
Molecular Weight468.52 g/mol
Exact Mass468.20
IUPAC Name(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-[2-(methylamino)ethyl]-1,3-oxazinan-2-one
SMILESCNCC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-c3ccc(F)cc3F)cc2)C(=O)O1
InChIInChI=1S/C27H27F3N2O2/c1-18(19-3-5-20(6-4-19)24-12-11-23(29)17-25(24)30)32-16-14-27(13-15-31-2,34-26(32)33)21-7-9-22(28)10-8-21/h3-12,17-18,31H,13-16H2,1-2H3/t18-,27+/m0/s1
InChIKeySPSBLSUYVNKEHO-XRHLQHRESA-N
XLogP6.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.52
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-[2-(methylamino)ethyl]-1,3-oxazinan-2-one?
The IUPAC name of (6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-[2-(methylamino)ethyl]-1,3-oxazinan-2-one (CID 66856519) is (6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-[2-(methylamino)ethyl]-1,3-oxazinan-2-one.
What is the SMILES notation for (6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-[2-(methylamino)ethyl]-1,3-oxazinan-2-one?
The canonical SMILES for (6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-[2-(methylamino)ethyl]-1,3-oxazinan-2-one is CNCC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-c3ccc(F)cc3F)cc2)C(=O)O1.
What is the InChIKey of (6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-[2-(methylamino)ethyl]-1,3-oxazinan-2-one?
The InChIKey is SPSBLSUYVNKEHO-XRHLQHRESA-N. The full InChI is InChI=1S/C27H27F3N2O2/c1-18(19-3-5-20(6-4-19)24-12-11-23(29)17-25(24)30)32-16-14-27(13-15-31-2,34-26(32)33)21-7-9-22(28)10-8-21/h3-12,17-18,31H,13-16H2,1-2H3/t18-,27+/m0/s1.
What are the key properties of (6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-[2-(methylamino)ethyl]-1,3-oxazinan-2-one?
(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-[2-(methylamino)ethyl]-1,3-oxazinan-2-one has a molecular weight of 468.52 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-[2-(methylamino)ethyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 66856519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).