(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-pyrrolidin-1-ylethyl)-1,3-oxazinan-2-one

C24H28BrFN2O2 — CID 58109319

IUPAC(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-pyrrolidin-1-ylethyl)-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(Br)cc1)N1CC[C@](CCN2CCCC2)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C24H28BrFN2O2/c1-18(19-4-8-21(25)9-5-19)28-17-13-24(30-23(28)29,12-16-27-14-2-3-15-27)20-6-10-22(26)11-7-20/h4-11,18H,2-3,12-17H2,1H3/t18-,24+/m0/s1
InChIKeyPQKISEWSMOYIOM-MHECFPHRSA-N
MW475.40 g/mol
LogP5.87
Rot. Bonds6

About (6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-pyrrolidin-1-ylethyl)-1,3-oxazinan-2-one

(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-pyrrolidin-1-ylethyl)-1,3-oxazinan-2-one (PubChem CID 58109319) has the molecular formula C24H28BrFN2O2 and a molecular weight of 475.40 g/mol. Its IUPAC name is (6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-pyrrolidin-1-ylethyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-pyrrolidin-1-ylethyl)-1,3-oxazinan-2-one
PubChem CID58109319
Molecular FormulaC24H28BrFN2O2
Molecular Weight475.40 g/mol
Exact Mass474.13
IUPAC Name(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-pyrrolidin-1-ylethyl)-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(Br)cc1)N1CC[C@](CCN2CCCC2)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C24H28BrFN2O2/c1-18(19-4-8-21(25)9-5-19)28-17-13-24(30-23(28)29,12-16-27-14-2-3-15-27)20-6-10-22(26)11-7-20/h4-11,18H,2-3,12-17H2,1H3/t18-,24+/m0/s1
InChIKeyPQKISEWSMOYIOM-MHECFPHRSA-N
XLogP5.87
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.40
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-pyrrolidin-1-ylethyl)-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 (6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-pyrrolidin-1-ylethyl)-1,3-oxazinan-2-one?
The IUPAC name of (6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-pyrrolidin-1-ylethyl)-1,3-oxazinan-2-one (CID 58109319) is (6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-pyrrolidin-1-ylethyl)-1,3-oxazinan-2-one.
What is the SMILES notation for (6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-pyrrolidin-1-ylethyl)-1,3-oxazinan-2-one?
The canonical SMILES for (6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-pyrrolidin-1-ylethyl)-1,3-oxazinan-2-one is C[C@@H](c1ccc(Br)cc1)N1CC[C@](CCN2CCCC2)(c2ccc(F)cc2)OC1=O.
What is the InChIKey of (6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-pyrrolidin-1-ylethyl)-1,3-oxazinan-2-one?
The InChIKey is PQKISEWSMOYIOM-MHECFPHRSA-N. The full InChI is InChI=1S/C24H28BrFN2O2/c1-18(19-4-8-21(25)9-5-19)28-17-13-24(30-23(28)29,12-16-27-14-2-3-15-27)20-6-10-22(26)11-7-20/h4-11,18H,2-3,12-17H2,1H3/t18-,24+/m0/s1.
What are the key properties of (6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-pyrrolidin-1-ylethyl)-1,3-oxazinan-2-one?
(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-pyrrolidin-1-ylethyl)-1,3-oxazinan-2-one has a molecular weight of 475.40 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-pyrrolidin-1-ylethyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 58109319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).