5-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]-3-(4-chlorophenyl)-1,3-oxazolidin-2-one

C23H26BrClN2O3 — CID 23028952

IUPAC5-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]-3-(4-chlorophenyl)-1,3-oxazolidin-2-one
SMILESCOc1ccc(Br)c(CC2CCN(CCC3CN(c4ccc(Cl)cc4)C(=O)O3)C2)c1
InChIInChI=1S/C23H26BrClN2O3/c1-29-20-6-7-22(24)17(13-20)12-16-8-10-26(14-16)11-9-21-15-27(23(28)30-21)19-4-2-18(25)3-5-19/h2-7,13,16,21H,8-12,14-15H2,1H3
InChIKeyBRNNFYGJADKFJA-UHFFFAOYSA-N
MW493.83 g/mol
LogP5.39
Rot. Bonds7

About 5-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]-3-(4-chlorophenyl)-1,3-oxazolidin-2-one

5-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]-3-(4-chlorophenyl)-1,3-oxazolidin-2-one (PubChem CID 23028952) has the molecular formula C23H26BrClN2O3 and a molecular weight of 493.83 g/mol. Its IUPAC name is 5-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]-3-(4-chlorophenyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]-3-(4-chlorophenyl)-1,3-oxazolidin-2-one
PubChem CID23028952
Molecular FormulaC23H26BrClN2O3
Molecular Weight493.83 g/mol
Exact Mass492.08
IUPAC Name5-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]-3-(4-chlorophenyl)-1,3-oxazolidin-2-one
SMILESCOc1ccc(Br)c(CC2CCN(CCC3CN(c4ccc(Cl)cc4)C(=O)O3)C2)c1
InChIInChI=1S/C23H26BrClN2O3/c1-29-20-6-7-22(24)17(13-20)12-16-8-10-26(14-16)11-9-21-15-27(23(28)30-21)19-4-2-18(25)3-5-19/h2-7,13,16,21H,8-12,14-15H2,1H3
InChIKeyBRNNFYGJADKFJA-UHFFFAOYSA-N
XLogP5.39
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.83
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-oxazinan-2-one
CID 23029285
3-benzyl-5-[2-[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]ethyl]-1,3-oxazolidin-2-one
CID 23029444
5-[2-[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]ethyl]-3-(4-methoxyphenyl)-1,3-oxazinan-2-one
CID 23029784
methyl 3-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]piperidine-1-carboxylate
CID 23029502
5-[[4-[(2-chloro-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-oxazolidin-2-one
CID 23030047
4-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]-N,N-diethylcyclohexan-1-amine
CID 23029221
4-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidine-1-carboxamide
CID 23030147
3-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]-N,N-dimethylpiperidine-1-carboxamide
CID 23028941
4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-[1-(2-methoxyethyl)piperidin-4-yl]ethyl]piperidine
CID 23029159
2-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]ethanol
CID 23029899
N-[4-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]cyclohexyl]-N-(2-methoxyethyl)acetamide
CID 23029208
3-(4-chlorophenyl)-5-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]ethyl]-1,3-oxazolidin-2-one
CID 67940330

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]-3-(4-chlorophenyl)-1,3-oxazolidin-2-one?
The IUPAC name of 5-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]-3-(4-chlorophenyl)-1,3-oxazolidin-2-one (CID 23028952) is 5-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]-3-(4-chlorophenyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]-3-(4-chlorophenyl)-1,3-oxazolidin-2-one?
The canonical SMILES for 5-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]-3-(4-chlorophenyl)-1,3-oxazolidin-2-one is COc1ccc(Br)c(CC2CCN(CCC3CN(c4ccc(Cl)cc4)C(=O)O3)C2)c1.
What is the InChIKey of 5-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]-3-(4-chlorophenyl)-1,3-oxazolidin-2-one?
The InChIKey is BRNNFYGJADKFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrClN2O3/c1-29-20-6-7-22(24)17(13-20)12-16-8-10-26(14-16)11-9-21-15-27(23(28)30-21)19-4-2-18(25)3-5-19/h2-7,13,16,21H,8-12,14-15H2,1H3.
What are the key properties of 5-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]-3-(4-chlorophenyl)-1,3-oxazolidin-2-one?
5-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]-3-(4-chlorophenyl)-1,3-oxazolidin-2-one has a molecular weight of 493.83 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]-3-(4-chlorophenyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 23028952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).