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

C27H27F3N2O3 — CID 58109438

IUPAC(6S)-6-(3-amino-2-hydroxypropyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CC(O)CN)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C27H27F3N2O3/c1-17(18-2-4-19(5-3-18)24-11-10-22(29)14-25(24)30)32-13-12-27(35-26(32)34,15-23(33)16-31)20-6-8-21(28)9-7-20/h2-11,14,17,23,33H,12-13,15-16,31H2,1H3/t17-,23?,27-/m0/s1
InChIKeyGYJXSUZOMFCPMC-UNPBGGOKSA-N
MW484.52 g/mol
LogP5.28
Rot. Bonds7

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

(6S)-6-(3-amino-2-hydroxypropyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one (PubChem CID 58109438) has the molecular formula C27H27F3N2O3 and a molecular weight of 484.52 g/mol. Its IUPAC name is (6S)-6-(3-amino-2-hydroxypropyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6S)-6-(3-amino-2-hydroxypropyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one
PubChem CID58109438
Molecular FormulaC27H27F3N2O3
Molecular Weight484.52 g/mol
Exact Mass484.20
IUPAC Name(6S)-6-(3-amino-2-hydroxypropyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CC(O)CN)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C27H27F3N2O3/c1-17(18-2-4-19(5-3-18)24-11-10-22(29)14-25(24)30)32-13-12-27(35-26(32)34,15-23(33)16-31)20-6-8-21(28)9-7-20/h2-11,14,17,23,33H,12-13,15-16,31H2,1H3/t17-,23?,27-/m0/s1
InChIKeyGYJXSUZOMFCPMC-UNPBGGOKSA-N
XLogP5.28
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.52
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-oxopropyl)-1,3-oxazinan-2-one
CID 66857212
3-[3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide
CID 66857079
(6R)-6-(2-aminoethyl)-3-[(1S)-1-[3-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one
CID 68725761
methyl N-[2-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]carbamate
CID 68723392
3-[1-(4-bromophenyl)ethyl]-6-[(2R)-2,3-dihydroxypropyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one
CID 68724989
2-[(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl methanesulfonate
CID 86649947
1-[2-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]-3-ethylurea
CID 53473323
(6S)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-1,3-oxazinan-2-one
CID 53473233
3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanoic acid
CID 58109185
(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-6-propan-2-yl-1,3-oxazinan-2-one
CID 58109330
2-amino-N-[2-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]acetamide;(6R)-6-(2-aminoethyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one;propanoic acid
CID 157314518
(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,3-oxazinan-2-one
CID 58109120

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(3-amino-2-hydroxypropyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one?
The IUPAC name of (6S)-6-(3-amino-2-hydroxypropyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one (CID 58109438) is (6S)-6-(3-amino-2-hydroxypropyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one.
What is the SMILES notation for (6S)-6-(3-amino-2-hydroxypropyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one?
The canonical SMILES for (6S)-6-(3-amino-2-hydroxypropyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one is C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CC(O)CN)(c2ccc(F)cc2)OC1=O.
What is the InChIKey of (6S)-6-(3-amino-2-hydroxypropyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one?
The InChIKey is GYJXSUZOMFCPMC-UNPBGGOKSA-N. The full InChI is InChI=1S/C27H27F3N2O3/c1-17(18-2-4-19(5-3-18)24-11-10-22(29)14-25(24)30)32-13-12-27(35-26(32)34,15-23(33)16-31)20-6-8-21(28)9-7-20/h2-11,14,17,23,33H,12-13,15-16,31H2,1H3/t17-,23?,27-/m0/s1.
What are the key properties of (6S)-6-(3-amino-2-hydroxypropyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one?
(6S)-6-(3-amino-2-hydroxypropyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one has a molecular weight of 484.52 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(3-amino-2-hydroxypropyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 58109438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).