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

C23H27F2N3O2 — CID 45198853

IUPAC4-[[4-[(3,4-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1Cc1ccc2c(c1)CN(Cc1ccc(F)c(F)c1)CCO2
InChIInChI=1S/C23H27F2N3O2/c1-2-21-23(29)26-7-8-28(21)14-16-4-6-22-18(11-16)15-27(9-10-30-22)13-17-3-5-19(24)20(25)12-17/h3-6,11-12,21H,2,7-10,13-15H2,1H3,(H,26,29)
InChIKeyHIINZXHUDAJKGO-UHFFFAOYSA-N
MW415.48 g/mol
LogP3.07
Rot. Bonds5

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

4-[[4-[(3,4-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one (PubChem CID 45198853) has the molecular formula C23H27F2N3O2 and a molecular weight of 415.48 g/mol. Its IUPAC name is 4-[[4-[(3,4-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one.

Molecular Properties

Compound Name4-[[4-[(3,4-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one
PubChem CID45198853
Molecular FormulaC23H27F2N3O2
Molecular Weight415.48 g/mol
Exact Mass415.21
IUPAC Name4-[[4-[(3,4-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1Cc1ccc2c(c1)CN(Cc1ccc(F)c(F)c1)CCO2
InChIInChI=1S/C23H27F2N3O2/c1-2-21-23(29)26-7-8-28(21)14-16-4-6-22-18(11-16)15-27(9-10-30-22)13-17-3-5-19(24)20(25)12-17/h3-6,11-12,21H,2,7-10,13-15H2,1H3,(H,26,29)
InChIKeyHIINZXHUDAJKGO-UHFFFAOYSA-N
XLogP3.07
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

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-[(3-ethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one
CID 118756277
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
2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(3-morpholin-4-ylpropyl)acetamide
CID 24792043
2-[(2R)-1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-hydroxyethyl)-N-methylacetamide
CID 95717108
2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-propylacetamide
CID 56884384
2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 45171249
4-[(3-amino-4-hydroxyphenyl)methyl]-3-ethylpiperazin-2-one
CID 63602866
2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(5-ethyl-2-pyridinyl)methyl]-N-methylacetamide
CID 45193459
4-[(3-amino-4-methoxyphenyl)methyl]-3-ethylpiperazin-2-one
CID 63601447
4-[[2-(aminomethyl)-4-pyridinyl]methyl]-3-ethylpiperazin-2-one
CID 63888466

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3,4-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one?
The IUPAC name of 4-[[4-[(3,4-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one (CID 45198853) is 4-[[4-[(3,4-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one.
What is the SMILES notation for 4-[[4-[(3,4-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one?
The canonical SMILES for 4-[[4-[(3,4-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one is CCC1C(=O)NCCN1Cc1ccc2c(c1)CN(Cc1ccc(F)c(F)c1)CCO2.
What is the InChIKey of 4-[[4-[(3,4-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one?
The InChIKey is HIINZXHUDAJKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3O2/c1-2-21-23(29)26-7-8-28(21)14-16-4-6-22-18(11-16)15-27(9-10-30-22)13-17-3-5-19(24)20(25)12-17/h3-6,11-12,21H,2,7-10,13-15H2,1H3,(H,26,29).
What are the key properties of 4-[[4-[(3,4-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one?
4-[[4-[(3,4-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one has a molecular weight of 415.48 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3,4-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one is sourced from PubChem (CID 45198853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).