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

C22H24BrF2NO2 — CID 58109344

IUPAC(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-fluoro-2-methylpropyl)-6-(4-fluorophenyl)-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(Br)cc1)N1CC[C@](CC(C)(C)F)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C22H24BrF2NO2/c1-15(16-4-8-18(23)9-5-16)26-13-12-22(28-20(26)27,14-21(2,3)25)17-6-10-19(24)11-7-17/h4-11,15H,12-14H2,1-3H3/t15-,22-/m0/s1
InChIKeyPPMIUCOORBPKJO-NYHFZMIOSA-N
MW452.34 g/mol
LogP6.53
Rot. Bonds5

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

(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-fluoro-2-methylpropyl)-6-(4-fluorophenyl)-1,3-oxazinan-2-one (PubChem CID 58109344) has the molecular formula C22H24BrF2NO2 and a molecular weight of 452.34 g/mol. Its IUPAC name is (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-fluoro-2-methylpropyl)-6-(4-fluorophenyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-fluoro-2-methylpropyl)-6-(4-fluorophenyl)-1,3-oxazinan-2-one
PubChem CID58109344
Molecular FormulaC22H24BrF2NO2
Molecular Weight452.34 g/mol
Exact Mass451.10
IUPAC Name(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-fluoro-2-methylpropyl)-6-(4-fluorophenyl)-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(Br)cc1)N1CC[C@](CC(C)(C)F)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C22H24BrF2NO2/c1-15(16-4-8-18(23)9-5-16)26-13-12-22(28-20(26)27,14-21(2,3)25)17-6-10-19(24)11-7-17/h4-11,15H,12-14H2,1-3H3/t15-,22-/m0/s1
InChIKeyPPMIUCOORBPKJO-NYHFZMIOSA-N
XLogP6.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.34
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-fluoro-2-methylpropyl)-6-(4-fluorophenyl)-1,3-oxazinan-2-one?
The IUPAC name of (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-fluoro-2-methylpropyl)-6-(4-fluorophenyl)-1,3-oxazinan-2-one (CID 58109344) is (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-fluoro-2-methylpropyl)-6-(4-fluorophenyl)-1,3-oxazinan-2-one.
What is the SMILES notation for (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-fluoro-2-methylpropyl)-6-(4-fluorophenyl)-1,3-oxazinan-2-one?
The canonical SMILES for (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-fluoro-2-methylpropyl)-6-(4-fluorophenyl)-1,3-oxazinan-2-one is C[C@@H](c1ccc(Br)cc1)N1CC[C@](CC(C)(C)F)(c2ccc(F)cc2)OC1=O.
What is the InChIKey of (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-fluoro-2-methylpropyl)-6-(4-fluorophenyl)-1,3-oxazinan-2-one?
The InChIKey is PPMIUCOORBPKJO-NYHFZMIOSA-N. The full InChI is InChI=1S/C22H24BrF2NO2/c1-15(16-4-8-18(23)9-5-16)26-13-12-22(28-20(26)27,14-21(2,3)25)17-6-10-19(24)11-7-17/h4-11,15H,12-14H2,1-3H3/t15-,22-/m0/s1.
What are the key properties of (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-fluoro-2-methylpropyl)-6-(4-fluorophenyl)-1,3-oxazinan-2-one?
(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-fluoro-2-methylpropyl)-6-(4-fluorophenyl)-1,3-oxazinan-2-one has a molecular weight of 452.34 g/mol, XLogP of 6.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-fluoro-2-methylpropyl)-6-(4-fluorophenyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 58109344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).