5-[(3R)-3-(4-bromophenyl)-3-(4-fluoro-2-methylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one

C22H20BrFN2O2 — CID 123329454

IUPAC5-[(3R)-3-(4-bromophenyl)-3-(4-fluoro-2-methylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one
SMILESCc1cc(F)ccc1[C@H](CC(N=O)c1ccc(=O)n(C)c1)c1ccc(Br)cc1
InChIInChI=1S/C22H20BrFN2O2/c1-14-11-18(24)8-9-19(14)20(15-3-6-17(23)7-4-15)12-21(25-28)16-5-10-22(27)26(2)13-16/h3-11,13,20-21H,12H2,1-2H3/t20-,21?/m1/s1
InChIKeyFHFRBRZQROIYEK-VQCQRNETSA-N
MW443.32 g/mol
LogP5.63
Rot. Bonds6

About 5-[(3R)-3-(4-bromophenyl)-3-(4-fluoro-2-methylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one

5-[(3R)-3-(4-bromophenyl)-3-(4-fluoro-2-methylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one (PubChem CID 123329454) has the molecular formula C22H20BrFN2O2 and a molecular weight of 443.32 g/mol. Its IUPAC name is 5-[(3R)-3-(4-bromophenyl)-3-(4-fluoro-2-methylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[(3R)-3-(4-bromophenyl)-3-(4-fluoro-2-methylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one
PubChem CID123329454
Molecular FormulaC22H20BrFN2O2
Molecular Weight443.32 g/mol
Exact Mass442.07
IUPAC Name5-[(3R)-3-(4-bromophenyl)-3-(4-fluoro-2-methylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one
SMILESCc1cc(F)ccc1[C@H](CC(N=O)c1ccc(=O)n(C)c1)c1ccc(Br)cc1
InChIInChI=1S/C22H20BrFN2O2/c1-14-11-18(24)8-9-19(14)20(15-3-6-17(23)7-4-15)12-21(25-28)16-5-10-22(27)26(2)13-16/h3-11,13,20-21H,12H2,1-2H3/t20-,21?/m1/s1
InChIKeyFHFRBRZQROIYEK-VQCQRNETSA-N
XLogP5.63
TPSA51.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.32
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-(4-bromophenyl)-3-(4-fluoro-2-methylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one?
The IUPAC name of 5-[(3R)-3-(4-bromophenyl)-3-(4-fluoro-2-methylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one (CID 123329454) is 5-[(3R)-3-(4-bromophenyl)-3-(4-fluoro-2-methylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[(3R)-3-(4-bromophenyl)-3-(4-fluoro-2-methylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[(3R)-3-(4-bromophenyl)-3-(4-fluoro-2-methylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one is Cc1cc(F)ccc1[C@H](CC(N=O)c1ccc(=O)n(C)c1)c1ccc(Br)cc1.
What is the InChIKey of 5-[(3R)-3-(4-bromophenyl)-3-(4-fluoro-2-methylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one?
The InChIKey is FHFRBRZQROIYEK-VQCQRNETSA-N. The full InChI is InChI=1S/C22H20BrFN2O2/c1-14-11-18(24)8-9-19(14)20(15-3-6-17(23)7-4-15)12-21(25-28)16-5-10-22(27)26(2)13-16/h3-11,13,20-21H,12H2,1-2H3/t20-,21?/m1/s1.
What are the key properties of 5-[(3R)-3-(4-bromophenyl)-3-(4-fluoro-2-methylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one?
5-[(3R)-3-(4-bromophenyl)-3-(4-fluoro-2-methylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one has a molecular weight of 443.32 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-(4-bromophenyl)-3-(4-fluoro-2-methylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one is sourced from PubChem (CID 123329454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).