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

C27H35BrN2O4 — CID 23029784

IUPAC5-[2-[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]ethyl]-3-(4-methoxyphenyl)-1,3-oxazinan-2-one
SMILESCCOc1ccc(Br)c(CC2CCN(CCC3COC(=O)N(c4ccc(OC)cc4)C3)CC2)c1
InChIInChI=1S/C27H35BrN2O4/c1-3-33-25-8-9-26(28)22(17-25)16-20-10-13-29(14-11-20)15-12-21-18-30(27(31)34-19-21)23-4-6-24(32-2)7-5-23/h4-9,17,20-21H,3,10-16,18-19H2,1-2H3
InChIKeyNQMBHKBPBATLAT-UHFFFAOYSA-N
MW531.49 g/mol
LogP5.77
Rot. Bonds9

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

5-[2-[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]ethyl]-3-(4-methoxyphenyl)-1,3-oxazinan-2-one (PubChem CID 23029784) has the molecular formula C27H35BrN2O4 and a molecular weight of 531.49 g/mol. Its IUPAC name is 5-[2-[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]ethyl]-3-(4-methoxyphenyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name5-[2-[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]ethyl]-3-(4-methoxyphenyl)-1,3-oxazinan-2-one
PubChem CID23029784
Molecular FormulaC27H35BrN2O4
Molecular Weight531.49 g/mol
Exact Mass530.18
IUPAC Name5-[2-[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]ethyl]-3-(4-methoxyphenyl)-1,3-oxazinan-2-one
SMILESCCOc1ccc(Br)c(CC2CCN(CCC3COC(=O)N(c4ccc(OC)cc4)C3)CC2)c1
InChIInChI=1S/C27H35BrN2O4/c1-3-33-25-8-9-26(28)22(17-25)16-20-10-13-29(14-11-20)15-12-21-18-30(27(31)34-19-21)23-4-6-24(32-2)7-5-23/h4-9,17,20-21H,3,10-16,18-19H2,1-2H3
InChIKeyNQMBHKBPBATLAT-UHFFFAOYSA-N
XLogP5.77
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.49
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[2-[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]ethyl]-3-(4-methoxyphenyl)-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

Related Compounds

5-[[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-oxazinan-2-one
CID 23029285
5-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]-3-(4-chlorophenyl)-1,3-oxazolidin-2-one
CID 23028952
2-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]ethanol
CID 23029899
4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-[1-(2-methoxyethyl)piperidin-4-yl]ethyl]piperidine
CID 23029159
3-benzyl-5-[[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one
CID 23029979
5-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-thiazolidin-2-one
CID 23029222
1-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 23029903
5-[[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-3-propyl-1,3-thiazolidin-2-one
CID 23030143
4-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]-N,N-diethylcyclohexan-1-amine
CID 23029221
4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]-1-[2-(4-methoxycyclohexyl)ethyl]piperidine
CID 23029026
N-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]pyrrolidine-1-sulfonamide
CID 23029105
methyl 3-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]piperidine-1-carboxylate
CID 23029502

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]ethyl]-3-(4-methoxyphenyl)-1,3-oxazinan-2-one?
The IUPAC name of 5-[2-[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]ethyl]-3-(4-methoxyphenyl)-1,3-oxazinan-2-one (CID 23029784) is 5-[2-[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]ethyl]-3-(4-methoxyphenyl)-1,3-oxazinan-2-one.
What is the SMILES notation for 5-[2-[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]ethyl]-3-(4-methoxyphenyl)-1,3-oxazinan-2-one?
The canonical SMILES for 5-[2-[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]ethyl]-3-(4-methoxyphenyl)-1,3-oxazinan-2-one is CCOc1ccc(Br)c(CC2CCN(CCC3COC(=O)N(c4ccc(OC)cc4)C3)CC2)c1.
What is the InChIKey of 5-[2-[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]ethyl]-3-(4-methoxyphenyl)-1,3-oxazinan-2-one?
The InChIKey is NQMBHKBPBATLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35BrN2O4/c1-3-33-25-8-9-26(28)22(17-25)16-20-10-13-29(14-11-20)15-12-21-18-30(27(31)34-19-21)23-4-6-24(32-2)7-5-23/h4-9,17,20-21H,3,10-16,18-19H2,1-2H3.
What are the key properties of 5-[2-[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]ethyl]-3-(4-methoxyphenyl)-1,3-oxazinan-2-one?
5-[2-[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]ethyl]-3-(4-methoxyphenyl)-1,3-oxazinan-2-one has a molecular weight of 531.49 g/mol, XLogP of 5.77, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]ethyl]-3-(4-methoxyphenyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 23029784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).