(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-6-propan-2-yl-1,3-oxazinan-2-one

C23H27F2NO3 — CID 58109330

IUPAC(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-6-propan-2-yl-1,3-oxazinan-2-one
SMILESCC(C)[C@@]1(CCO)CCN([C@@H](C)c2ccc(-c3ccc(F)cc3F)cc2)C(=O)O1
InChIInChI=1S/C23H27F2NO3/c1-15(2)23(11-13-27)10-12-26(22(28)29-23)16(3)17-4-6-18(7-5-17)20-9-8-19(24)14-21(20)25/h4-9,14-16,27H,10-13H2,1-3H3/t16-,23-/m0/s1
InChIKeyMJISMVNNZLUKIQ-HJPURHCSSA-N
MW403.47 g/mol
LogP5.31
Rot. Bonds6

About (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-6-propan-2-yl-1,3-oxazinan-2-one

(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-6-propan-2-yl-1,3-oxazinan-2-one (PubChem CID 58109330) has the molecular formula C23H27F2NO3 and a molecular weight of 403.47 g/mol. Its IUPAC name is (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-6-propan-2-yl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-6-propan-2-yl-1,3-oxazinan-2-one
PubChem CID58109330
Molecular FormulaC23H27F2NO3
Molecular Weight403.47 g/mol
Exact Mass403.20
IUPAC Name(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-6-propan-2-yl-1,3-oxazinan-2-one
SMILESCC(C)[C@@]1(CCO)CCN([C@@H](C)c2ccc(-c3ccc(F)cc3F)cc2)C(=O)O1
InChIInChI=1S/C23H27F2NO3/c1-15(2)23(11-13-27)10-12-26(22(28)29-23)16(3)17-4-6-18(7-5-17)20-9-8-19(24)14-21(20)25/h4-9,14-16,27H,10-13H2,1-3H3/t16-,23-/m0/s1
InChIKeyMJISMVNNZLUKIQ-HJPURHCSSA-N
XLogP5.31
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.47
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-6-propan-2-yl-1,3-oxazinan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-6-propan-2-yl-1,3-oxazinan-2-one?
The IUPAC name of (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-6-propan-2-yl-1,3-oxazinan-2-one (CID 58109330) is (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-6-propan-2-yl-1,3-oxazinan-2-one.
What is the SMILES notation for (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-6-propan-2-yl-1,3-oxazinan-2-one?
The canonical SMILES for (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-6-propan-2-yl-1,3-oxazinan-2-one is CC(C)[C@@]1(CCO)CCN([C@@H](C)c2ccc(-c3ccc(F)cc3F)cc2)C(=O)O1.
What is the InChIKey of (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-6-propan-2-yl-1,3-oxazinan-2-one?
The InChIKey is MJISMVNNZLUKIQ-HJPURHCSSA-N. The full InChI is InChI=1S/C23H27F2NO3/c1-15(2)23(11-13-27)10-12-26(22(28)29-23)16(3)17-4-6-18(7-5-17)20-9-8-19(24)14-21(20)25/h4-9,14-16,27H,10-13H2,1-3H3/t16-,23-/m0/s1.
What are the key properties of (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-6-propan-2-yl-1,3-oxazinan-2-one?
(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-6-propan-2-yl-1,3-oxazinan-2-one has a molecular weight of 403.47 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-6-propan-2-yl-1,3-oxazinan-2-one is sourced from PubChem (CID 58109330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).