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

C22H25BrFNO3 — CID 59635628

IUPAC(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(Br)cc1)N1CC[C@](CC(C)(C)O)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C22H25BrFNO3/c1-15(16-4-8-18(23)9-5-16)25-13-12-22(28-20(25)26,14-21(2,3)27)17-6-10-19(24)11-7-17/h4-11,15,27H,12-14H2,1-3H3/t15-,22-/m0/s1
InChIKeyPCUYRJPAAXXRSG-NYHFZMIOSA-N
MW450.35 g/mol
LogP5.55
Rot. Bonds5

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

(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one (PubChem CID 59635628) has the molecular formula C22H25BrFNO3 and a molecular weight of 450.35 g/mol. Its IUPAC name is (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one
PubChem CID59635628
Molecular FormulaC22H25BrFNO3
Molecular Weight450.35 g/mol
Exact Mass449.10
IUPAC Name(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(Br)cc1)N1CC[C@](CC(C)(C)O)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C22H25BrFNO3/c1-15(16-4-8-18(23)9-5-16)25-13-12-22(28-20(25)26,14-21(2,3)27)17-6-10-19(24)11-7-17/h4-11,15,27H,12-14H2,1-3H3/t15-,22-/m0/s1
InChIKeyPCUYRJPAAXXRSG-NYHFZMIOSA-N
XLogP5.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.35
LogP ≤ 55.55
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-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one?
The IUPAC name of (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one (CID 59635628) is (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one.
What is the SMILES notation for (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one?
The canonical SMILES for (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one is C[C@@H](c1ccc(Br)cc1)N1CC[C@](CC(C)(C)O)(c2ccc(F)cc2)OC1=O.
What is the InChIKey of (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one?
The InChIKey is PCUYRJPAAXXRSG-NYHFZMIOSA-N. The full InChI is InChI=1S/C22H25BrFNO3/c1-15(16-4-8-18(23)9-5-16)25-13-12-22(28-20(25)26,14-21(2,3)27)17-6-10-19(24)11-7-17/h4-11,15,27H,12-14H2,1-3H3/t15-,22-/m0/s1.
What are the key properties of (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one?
(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one has a molecular weight of 450.35 g/mol, XLogP of 5.55, 5 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-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 59635628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).