4-[[4-[(3-ethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one

C25H33N3O3 — CID 118756277

IUPAC4-[[4-[(3-ethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one
SMILESCCOc1cccc(CN2CCOc3ccc(CN4CCNC(=O)C4CC)cc3C2)c1
InChIInChI=1S/C25H33N3O3/c1-3-23-25(29)26-10-11-28(23)17-20-8-9-24-21(14-20)18-27(12-13-31-24)16-19-6-5-7-22(15-19)30-4-2/h5-9,14-15,23H,3-4,10-13,16-18H2,1-2H3,(H,26,29)
InChIKeyCQWBRMSRCYQXDD-UHFFFAOYSA-N
MW423.56 g/mol
LogP3.19
Rot. Bonds7

About 4-[[4-[(3-ethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one

4-[[4-[(3-ethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one (PubChem CID 118756277) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 4-[[4-[(3-ethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one.

Molecular Properties

Compound Name4-[[4-[(3-ethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one
PubChem CID118756277
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name4-[[4-[(3-ethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one
SMILESCCOc1cccc(CN2CCOc3ccc(CN4CCNC(=O)C4CC)cc3C2)c1
InChIInChI=1S/C25H33N3O3/c1-3-23-25(29)26-10-11-28(23)17-20-8-9-24-21(14-20)18-27(12-13-31-24)16-19-6-5-7-22(15-19)30-4-2/h5-9,14-15,23H,3-4,10-13,16-18H2,1-2H3,(H,26,29)
InChIKeyCQWBRMSRCYQXDD-UHFFFAOYSA-N
XLogP3.19
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[4-[(3-ethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one with MolForge

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Related Compounds

4-[[4-[(3,4-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one
CID 45198853
3-ethyl-4-[[4-[(4-fluoro-3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-2-one
CID 45165996
4-[[4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one
CID 118755171
3-ethyl-4-[[4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-2-one
CID 118754070
methyl (2S)-1-[[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]pyrrolidine-2-carboxylate
CID 26357499
N-methyl-2-[3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl]-N-propylacetamide
CID 56884358
2-[(2R)-1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(2-phenylethyl)acetamide
CID 42305682
2-[1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
CID 54848549
N-methyl-2-[(2S)-3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl]-N-propan-2-ylacetamide
CID 95720629
4-[(3-amino-4-methoxyphenyl)methyl]-3-ethylpiperazin-2-one
CID 63601447
3-propan-2-yl-4-[(3-propoxyphenyl)methyl]piperazin-2-one
CID 119039263
4-[[2-(aminomethyl)-4-pyridinyl]methyl]-3-ethylpiperazin-2-one
CID 63888466

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3-ethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one?
The IUPAC name of 4-[[4-[(3-ethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one (CID 118756277) is 4-[[4-[(3-ethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one.
What is the SMILES notation for 4-[[4-[(3-ethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one?
The canonical SMILES for 4-[[4-[(3-ethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one is CCOc1cccc(CN2CCOc3ccc(CN4CCNC(=O)C4CC)cc3C2)c1.
What is the InChIKey of 4-[[4-[(3-ethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one?
The InChIKey is CQWBRMSRCYQXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-3-23-25(29)26-10-11-28(23)17-20-8-9-24-21(14-20)18-27(12-13-31-24)16-19-6-5-7-22(15-19)30-4-2/h5-9,14-15,23H,3-4,10-13,16-18H2,1-2H3,(H,26,29).
What are the key properties of 4-[[4-[(3-ethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one?
4-[[4-[(3-ethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one has a molecular weight of 423.56 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3-ethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one is sourced from PubChem (CID 118756277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).