(3S)-1-benzyl-5-bromo-3-(phenylmethoxymethyl)-2,3-dihydropyridin-6-one

C20H20BrNO2 — CID 132530645

IUPAC(3S)-1-benzyl-5-bromo-3-(phenylmethoxymethyl)-2,3-dihydropyridin-6-one
SMILESO=C1C(Br)=C[C@H](COCc2ccccc2)CN1Cc1ccccc1
InChIInChI=1S/C20H20BrNO2/c21-19-11-18(15-24-14-17-9-5-2-6-10-17)13-22(20(19)23)12-16-7-3-1-4-8-16/h1-11,18H,12-15H2/t18-/m0/s1
InChIKeyKLXDCUVCIPFJJJ-SFHVURJKSA-N
MW386.29 g/mol
LogP4.14
Rot. Bonds6

About (3S)-1-benzyl-5-bromo-3-(phenylmethoxymethyl)-2,3-dihydropyridin-6-one

(3S)-1-benzyl-5-bromo-3-(phenylmethoxymethyl)-2,3-dihydropyridin-6-one (PubChem CID 132530645) has the molecular formula C20H20BrNO2 and a molecular weight of 386.29 g/mol. Its IUPAC name is (3S)-1-benzyl-5-bromo-3-(phenylmethoxymethyl)-2,3-dihydropyridin-6-one.

Molecular Properties

Compound Name(3S)-1-benzyl-5-bromo-3-(phenylmethoxymethyl)-2,3-dihydropyridin-6-one
PubChem CID132530645
Molecular FormulaC20H20BrNO2
Molecular Weight386.29 g/mol
Exact Mass385.07
IUPAC Name(3S)-1-benzyl-5-bromo-3-(phenylmethoxymethyl)-2,3-dihydropyridin-6-one
SMILESO=C1C(Br)=C[C@H](COCc2ccccc2)CN1Cc1ccccc1
InChIInChI=1S/C20H20BrNO2/c21-19-11-18(15-24-14-17-9-5-2-6-10-17)13-22(20(19)23)12-16-7-3-1-4-8-16/h1-11,18H,12-15H2/t18-/m0/s1
InChIKeyKLXDCUVCIPFJJJ-SFHVURJKSA-N
XLogP4.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-benzyl-2-(phenylmethoxymethyl)aziridine
CID 54001693
(2R,5R)-1-benzyl-2,5-bis(phenylmethoxymethyl)pyrrolidine
CID 10501247
(2R,3S,4S,5R)-1-benzyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 124545934
(2S,3R)-1-benzyl-3-(phenylmethoxymethyl)azetidine-2-carboxylic acid
CID 126651453
2-[(4-fluorophenyl)methyl]-9-hydroxy-4-(phenylmethoxymethyl)-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54692320
3-(phenylmethoxymethyl)cyclobutan-1-one
CID 11819850
(2R,3S)-1-benzyl-2-methyl-3-(phenylmethoxymethyl)azetidine
CID 139578462
[4-benzyl-5-(phenylmethoxymethyl)morpholin-2-yl]methanol
CID 171373496
(3S,4S,5S,6R,7S)-1-benzyl-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)azepan-3-ol
CID 135009168
1,3-dibenzyl-5-phenyl-1,3-diazinan-2-one
CID 59057333
[4-(phenylmethoxymethyl)cyclohexyl]methoxymethylbenzene
CID 100982245
(6S)-4-benzyl-6-(phenylmethoxymethyl)morpholine-2-carbonitrile
CID 130274489

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-5-bromo-3-(phenylmethoxymethyl)-2,3-dihydropyridin-6-one?
The IUPAC name of (3S)-1-benzyl-5-bromo-3-(phenylmethoxymethyl)-2,3-dihydropyridin-6-one (CID 132530645) is (3S)-1-benzyl-5-bromo-3-(phenylmethoxymethyl)-2,3-dihydropyridin-6-one.
What is the SMILES notation for (3S)-1-benzyl-5-bromo-3-(phenylmethoxymethyl)-2,3-dihydropyridin-6-one?
The canonical SMILES for (3S)-1-benzyl-5-bromo-3-(phenylmethoxymethyl)-2,3-dihydropyridin-6-one is O=C1C(Br)=C[C@H](COCc2ccccc2)CN1Cc1ccccc1.
What is the InChIKey of (3S)-1-benzyl-5-bromo-3-(phenylmethoxymethyl)-2,3-dihydropyridin-6-one?
The InChIKey is KLXDCUVCIPFJJJ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20BrNO2/c21-19-11-18(15-24-14-17-9-5-2-6-10-17)13-22(20(19)23)12-16-7-3-1-4-8-16/h1-11,18H,12-15H2/t18-/m0/s1.
What are the key properties of (3S)-1-benzyl-5-bromo-3-(phenylmethoxymethyl)-2,3-dihydropyridin-6-one?
(3S)-1-benzyl-5-bromo-3-(phenylmethoxymethyl)-2,3-dihydropyridin-6-one has a molecular weight of 386.29 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-5-bromo-3-(phenylmethoxymethyl)-2,3-dihydropyridin-6-one is sourced from PubChem (CID 132530645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).