4-[[4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one

C24H28ClN3O4 — CID 118755171

IUPAC4-[[4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1Cc1ccc2c(c1)CN(Cc1cc3c(cc1Cl)OCO3)CCO2
InChIInChI=1S/C24H28ClN3O4/c1-2-20-24(29)26-5-6-28(20)12-16-3-4-21-18(9-16)14-27(7-8-30-21)13-17-10-22-23(11-19(17)25)32-15-31-22/h3-4,9-11,20H,2,5-8,12-15H2,1H3,(H,26,29)
InChIKeyWCUQGORYVXPHEO-UHFFFAOYSA-N
MW457.96 g/mol
LogP3.17
Rot. Bonds5

About 4-[[4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one

4-[[4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one (PubChem CID 118755171) has the molecular formula C24H28ClN3O4 and a molecular weight of 457.96 g/mol. Its IUPAC name is 4-[[4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one.

Molecular Properties

Compound Name4-[[4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one
PubChem CID118755171
Molecular FormulaC24H28ClN3O4
Molecular Weight457.96 g/mol
Exact Mass457.18
IUPAC Name4-[[4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1Cc1ccc2c(c1)CN(Cc1cc3c(cc1Cl)OCO3)CCO2
InChIInChI=1S/C24H28ClN3O4/c1-2-20-24(29)26-5-6-28(20)12-16-3-4-21-18(9-16)14-27(7-8-30-21)13-17-10-22-23(11-19(17)25)32-15-31-22/h3-4,9-11,20H,2,5-8,12-15H2,1H3,(H,26,29)
InChIKeyWCUQGORYVXPHEO-UHFFFAOYSA-N
XLogP3.17
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.96
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[(6-chloro-1,3-benzodioxol-5-yl)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

4-[[4-[(3,4-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one
CID 45198853
4-[[4-[(3-ethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one
CID 118756277
3-ethyl-4-[[4-[(4-fluoro-3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-2-one
CID 45165996
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
4-[(3-amino-4-hydroxyphenyl)methyl]-3-ethylpiperazin-2-one
CID 63602866
4-[(3-amino-4-methoxyphenyl)methyl]-3-ethylpiperazin-2-one
CID 63601447
methyl 4-[[(2S)-2-ethyl-3-oxopiperazin-1-yl]methyl]benzoate
CID 124545764
4-[[2-(aminomethyl)-4-pyridinyl]methyl]-3-ethylpiperazin-2-one
CID 63888466
3-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one
CID 45228410
4-(1,3-benzodioxol-4-ylmethyl)-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 126465283
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
1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperazine
CID 23289937

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one?
The IUPAC name of 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) is 4-[[4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one.
What is the SMILES notation for 4-[[4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one?
The canonical SMILES for 4-[[4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one is CCC1C(=O)NCCN1Cc1ccc2c(c1)CN(Cc1cc3c(cc1Cl)OCO3)CCO2.
What is the InChIKey of 4-[[4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one?
The InChIKey is WCUQGORYVXPHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O4/c1-2-20-24(29)26-5-6-28(20)12-16-3-4-21-18(9-16)14-27(7-8-30-21)13-17-10-22-23(11-19(17)25)32-15-31-22/h3-4,9-11,20H,2,5-8,12-15H2,1H3,(H,26,29).
What are the key properties of 4-[[4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one?
4-[[4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one has a molecular weight of 457.96 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one is sourced from PubChem (CID 118755171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).