(6S)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one

C28H30FNO3 — CID 42607221

IUPAC(6S)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIInChI=1S/C28H30FNO3/c1-20(21-9-11-22(12-10-21)23-13-15-25(29)16-14-23)30-18-17-28(33-26(30)31,19-27(2,3)32)24-7-5-4-6-8-24/h4-16,20,32H,17-19H2,1-3H3/t20-,28-/m0/s1
InChIKeyQBTXWKOWTNTLRJ-MMTVBGGISA-N
MW447.55 g/mol
LogP6.45
Rot. Bonds6

About (6S)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one

(6S)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one (PubChem CID 42607221) has the molecular formula C28H30FNO3 and a molecular weight of 447.55 g/mol. Its IUPAC name is (6S)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6S)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
PubChem CID42607221
Molecular FormulaC28H30FNO3
Molecular Weight447.55 g/mol
Exact Mass447.22
IUPAC Name(6S)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIInChI=1S/C28H30FNO3/c1-20(21-9-11-22(12-10-21)23-13-15-25(29)16-14-23)30-18-17-28(33-26(30)31,19-27(2,3)32)24-7-5-4-6-8-24/h4-16,20,32H,17-19H2,1-3H3/t20-,28-/m0/s1
InChIKeyQBTXWKOWTNTLRJ-MMTVBGGISA-N
XLogP6.45
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.55
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of (6S)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one (CID 42607221) is (6S)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for (6S)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for (6S)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one is C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O.
What is the InChIKey of (6S)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is QBTXWKOWTNTLRJ-MMTVBGGISA-N. The full InChI is InChI=1S/C28H30FNO3/c1-20(21-9-11-22(12-10-21)23-13-15-25(29)16-14-23)30-18-17-28(33-26(30)31,19-27(2,3)32)24-7-5-4-6-8-24/h4-16,20,32H,17-19H2,1-3H3/t20-,28-/m0/s1.
What are the key properties of (6S)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
(6S)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 447.55 g/mol, XLogP of 6.45, 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-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 42607221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).