methyl (2S)-1-[[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate

C26H33ClN2O5 — CID 42163569

IUPACmethyl (2S)-1-[[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCCN1Cc1ccc2c(c1)CN(Cc1ccc(OC)c(OC)c1Cl)CCO2
InChIInChI=1S/C26H33ClN2O5/c1-31-23-10-8-19(24(27)25(23)32-2)16-28-12-13-34-22-9-7-18(14-20(22)17-28)15-29-11-5-4-6-21(29)26(30)33-3/h7-10,14,21H,4-6,11-13,15-17H2,1-3H3/t21-/m0/s1
InChIKeyNSBZVSLFJDQXGD-NRFANRHFSA-N
MW489.01 g/mol
LogP4.28
Rot. Bonds7

About methyl (2S)-1-[[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate

methyl (2S)-1-[[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate (PubChem CID 42163569) has the molecular formula C26H33ClN2O5 and a molecular weight of 489.01 g/mol. Its IUPAC name is methyl (2S)-1-[[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate
PubChem CID42163569
Molecular FormulaC26H33ClN2O5
Molecular Weight489.01 g/mol
Exact Mass488.21
IUPAC Namemethyl (2S)-1-[[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCCN1Cc1ccc2c(c1)CN(Cc1ccc(OC)c(OC)c1Cl)CCO2
InChIInChI=1S/C26H33ClN2O5/c1-31-23-10-8-19(24(27)25(23)32-2)16-28-12-13-34-22-9-7-18(14-20(22)17-28)15-29-11-5-4-6-21(29)26(30)33-3/h7-10,14,21H,4-6,11-13,15-17H2,1-3H3/t21-/m0/s1
InChIKeyNSBZVSLFJDQXGD-NRFANRHFSA-N
XLogP4.28
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.01
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-1-[[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2R)-1-[[4-[(E)-2-methylbut-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate
CID 26349455
(1S)-1-[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol
CID 26341425
methyl (2S)-1-[[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]pyrrolidine-2-carboxylate
CID 26357499
1-[7-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 45186064
1-[[4-[(2,3-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethylpiperidine-3-carboxamide
CID 45182805
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
methyl 1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 113219904
methyl 1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 55211640
(3R)-1-[[4-[(2,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethylpiperidine-3-carboxamide
CID 42169418
1-[[4-[(2,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethylpiperidine-3-carboxamide
CID 45177213
(1R)-2-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol
CID 42436323
methyl 1-[(4-ethylphenyl)methyl]piperidine-2-carboxylate
CID 78992339

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate (CID 42163569) is methyl (2S)-1-[[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate is COC(=O)[C@@H]1CCCCN1Cc1ccc2c(c1)CN(Cc1ccc(OC)c(OC)c1Cl)CCO2.
What is the InChIKey of methyl (2S)-1-[[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate?
The InChIKey is NSBZVSLFJDQXGD-NRFANRHFSA-N. The full InChI is InChI=1S/C26H33ClN2O5/c1-31-23-10-8-19(24(27)25(23)32-2)16-28-12-13-34-22-9-7-18(14-20(22)17-28)15-29-11-5-4-6-21(29)26(30)33-3/h7-10,14,21H,4-6,11-13,15-17H2,1-3H3/t21-/m0/s1.
What are the key properties of methyl (2S)-1-[[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate?
methyl (2S)-1-[[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate has a molecular weight of 489.01 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate is sourced from PubChem (CID 42163569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).