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

C30H31F3N2O3 — CID 58109672

IUPAC(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-morpholin-4-ylethyl)-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCN2CCOCC2)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C30H31F3N2O3/c1-21(22-2-4-23(5-3-22)27-11-10-26(32)20-28(27)33)35-15-13-30(38-29(35)36,24-6-8-25(31)9-7-24)12-14-34-16-18-37-19-17-34/h2-11,20-21H,12-19H2,1H3/t21-,30+/m0/s1
InChIKeyUSMSKUDZCFKKOS-URAOTHONSA-N
MW524.58 g/mol
LogP6.29
Rot. Bonds7

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

(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-morpholin-4-ylethyl)-1,3-oxazinan-2-one (PubChem CID 58109672) has the molecular formula C30H31F3N2O3 and a molecular weight of 524.58 g/mol. Its IUPAC name is (6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-morpholin-4-ylethyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-morpholin-4-ylethyl)-1,3-oxazinan-2-one
PubChem CID58109672
Molecular FormulaC30H31F3N2O3
Molecular Weight524.58 g/mol
Exact Mass524.23
IUPAC Name(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-morpholin-4-ylethyl)-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCN2CCOCC2)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C30H31F3N2O3/c1-21(22-2-4-23(5-3-22)27-11-10-26(32)20-28(27)33)35-15-13-30(38-29(35)36,24-6-8-25(31)9-7-24)12-14-34-16-18-37-19-17-34/h2-11,20-21H,12-19H2,1H3/t21-,30+/m0/s1
InChIKeyUSMSKUDZCFKKOS-URAOTHONSA-N
XLogP6.29
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.58
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-morpholin-4-ylethyl)-1,3-oxazinan-2-one with MolForge

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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-morpholin-4-ylethyl)-1,3-oxazinan-2-one?
The IUPAC name of (6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-morpholin-4-ylethyl)-1,3-oxazinan-2-one (CID 58109672) is (6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-morpholin-4-ylethyl)-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-morpholin-4-ylethyl)-1,3-oxazinan-2-one?
The canonical SMILES for (6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-morpholin-4-ylethyl)-1,3-oxazinan-2-one is C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCN2CCOCC2)(c2ccc(F)cc2)OC1=O.
What is the InChIKey of (6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-morpholin-4-ylethyl)-1,3-oxazinan-2-one?
The InChIKey is USMSKUDZCFKKOS-URAOTHONSA-N. The full InChI is InChI=1S/C30H31F3N2O3/c1-21(22-2-4-23(5-3-22)27-11-10-26(32)20-28(27)33)35-15-13-30(38-29(35)36,24-6-8-25(31)9-7-24)12-14-34-16-18-37-19-17-34/h2-11,20-21H,12-19H2,1H3/t21-,30+/m0/s1.
What are the key properties of (6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-morpholin-4-ylethyl)-1,3-oxazinan-2-one?
(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-morpholin-4-ylethyl)-1,3-oxazinan-2-one has a molecular weight of 524.58 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 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-morpholin-4-ylethyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 58109672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).