3-benzyl-5-[[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one

C25H31BrN2O3 — CID 23029979

IUPAC3-benzyl-5-[[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one
SMILESCOc1ccc(Br)c(CC2CCN(CC3COC(=O)N(Cc4ccccc4)C3)CC2)c1
InChIInChI=1S/C25H31BrN2O3/c1-30-23-7-8-24(26)22(14-23)13-19-9-11-27(12-10-19)15-21-17-28(25(29)31-18-21)16-20-5-3-2-4-6-20/h2-8,14,19,21H,9-13,15-18H2,1H3
InChIKeySRTQNPPCVNHUTB-UHFFFAOYSA-N
MW487.44 g/mol
LogP4.98
Rot. Bonds7

About 3-benzyl-5-[[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one

3-benzyl-5-[[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one (PubChem CID 23029979) has the molecular formula C25H31BrN2O3 and a molecular weight of 487.44 g/mol. Its IUPAC name is 3-benzyl-5-[[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-benzyl-5-[[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one
PubChem CID23029979
Molecular FormulaC25H31BrN2O3
Molecular Weight487.44 g/mol
Exact Mass486.15
IUPAC Name3-benzyl-5-[[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one
SMILESCOc1ccc(Br)c(CC2CCN(CC3COC(=O)N(Cc4ccccc4)C3)CC2)c1
InChIInChI=1S/C25H31BrN2O3/c1-30-23-7-8-24(26)22(14-23)13-19-9-11-27(12-10-19)15-21-17-28(25(29)31-18-21)16-20-5-3-2-4-6-20/h2-8,14,19,21H,9-13,15-18H2,1H3
InChIKeySRTQNPPCVNHUTB-UHFFFAOYSA-N
XLogP4.98
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.44
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-benzyl-5-[[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one with MolForge

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Related Compounds

3-benzyl-5-[[4-[(2-chloro-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one
CID 23029985
1-benzyl-4-[[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-3-methylimidazolidin-2-one
CID 23029094
5-[[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-oxazinan-2-one
CID 23029285
5-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-oxazinan-2-one
CID 23029393
1-benzyl-4-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-diazinan-2-one
CID 23029323
3-benzyl-5-[2-[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]ethyl]-1,3-oxazolidin-2-one
CID 23029444
5-[[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-oxazinan-2-one
CID 23030131
5-[[4-[(2-chloro-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3-(cyclopropylmethyl)-1,3-oxazinan-2-one
CID 23028922
5-[2-[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]ethyl]-3-(4-methoxyphenyl)-1,3-oxazinan-2-one
CID 23029784
5-[[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-3-propan-2-yl-1,3-thiazolidin-2-one
CID 23029410
1-benzyl-4-[[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-methyl-1,3-diazinan-2-one
CID 23029089
3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]benzamide
CID 10159820

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one?
The IUPAC name of 3-benzyl-5-[[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one (CID 23029979) is 3-benzyl-5-[[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one.
What is the SMILES notation for 3-benzyl-5-[[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one?
The canonical SMILES for 3-benzyl-5-[[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one is COc1ccc(Br)c(CC2CCN(CC3COC(=O)N(Cc4ccccc4)C3)CC2)c1.
What is the InChIKey of 3-benzyl-5-[[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one?
The InChIKey is SRTQNPPCVNHUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN2O3/c1-30-23-7-8-24(26)22(14-23)13-19-9-11-27(12-10-19)15-21-17-28(25(29)31-18-21)16-20-5-3-2-4-6-20/h2-8,14,19,21H,9-13,15-18H2,1H3.
What are the key properties of 3-benzyl-5-[[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one?
3-benzyl-5-[[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one has a molecular weight of 487.44 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 23029979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).