3-ethyl-4-[[4-[(4-fluoro-3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-2-one

C24H30FN3O3 — CID 45165996

IUPAC3-ethyl-4-[[4-[(4-fluoro-3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-2-one
SMILESCCC1C(=O)NCCN1Cc1ccc2c(c1)CN(Cc1ccc(F)c(OC)c1)CCO2
InChIInChI=1S/C24H30FN3O3/c1-3-21-24(29)26-8-9-28(21)15-17-5-7-22-19(12-17)16-27(10-11-31-22)14-18-4-6-20(25)23(13-18)30-2/h4-7,12-13,21H,3,8-11,14-16H2,1-2H3,(H,26,29)
InChIKeyANDWZMXYHIPBDA-UHFFFAOYSA-N
MW427.52 g/mol
LogP2.94
Rot. Bonds6

About 3-ethyl-4-[[4-[(4-fluoro-3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-2-one

3-ethyl-4-[[4-[(4-fluoro-3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-2-one (PubChem CID 45165996) has the molecular formula C24H30FN3O3 and a molecular weight of 427.52 g/mol. Its IUPAC name is 3-ethyl-4-[[4-[(4-fluoro-3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-2-one.

Molecular Properties

Compound Name3-ethyl-4-[[4-[(4-fluoro-3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-2-one
PubChem CID45165996
Molecular FormulaC24H30FN3O3
Molecular Weight427.52 g/mol
Exact Mass427.23
IUPAC Name3-ethyl-4-[[4-[(4-fluoro-3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-2-one
SMILESCCC1C(=O)NCCN1Cc1ccc2c(c1)CN(Cc1ccc(F)c(OC)c1)CCO2
InChIInChI=1S/C24H30FN3O3/c1-3-21-24(29)26-8-9-28(21)15-17-5-7-22-19(12-17)16-27(10-11-31-22)14-18-4-6-20(25)23(13-18)30-2/h4-7,12-13,21H,3,8-11,14-16H2,1-2H3,(H,26,29)
InChIKeyANDWZMXYHIPBDA-UHFFFAOYSA-N
XLogP2.94
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-ethyl-4-[[4-[(4-fluoro-3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-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
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-[[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
4-[(3-amino-4-methoxyphenyl)methyl]-3-ethylpiperazin-2-one
CID 63601447
4-[(4-fluoro-3-methoxyphenyl)methyl]morpholine
CID 71190630
N,N-diethyl-2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95727326
7-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-[(2-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 29217764
5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-methoxyaniline
CID 63189317
methyl 4-[[(2S)-2-ethyl-3-oxopiperazin-1-yl]methyl]benzoate
CID 124545764
(3S)-N,N-diethyl-1-[[4-[(3-hydroxy-4-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide
CID 42321691
4-[(3-amino-4-hydroxyphenyl)methyl]-3-ethylpiperazin-2-one
CID 63602866

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[[4-[(4-fluoro-3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-2-one?
The IUPAC name of 3-ethyl-4-[[4-[(4-fluoro-3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-2-one (CID 45165996) is 3-ethyl-4-[[4-[(4-fluoro-3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-2-one.
What is the SMILES notation for 3-ethyl-4-[[4-[(4-fluoro-3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-2-one?
The canonical SMILES for 3-ethyl-4-[[4-[(4-fluoro-3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-2-one is CCC1C(=O)NCCN1Cc1ccc2c(c1)CN(Cc1ccc(F)c(OC)c1)CCO2.
What is the InChIKey of 3-ethyl-4-[[4-[(4-fluoro-3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-2-one?
The InChIKey is ANDWZMXYHIPBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O3/c1-3-21-24(29)26-8-9-28(21)15-17-5-7-22-19(12-17)16-27(10-11-31-22)14-18-4-6-20(25)23(13-18)30-2/h4-7,12-13,21H,3,8-11,14-16H2,1-2H3,(H,26,29).
What are the key properties of 3-ethyl-4-[[4-[(4-fluoro-3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-2-one?
3-ethyl-4-[[4-[(4-fluoro-3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-2-one has a molecular weight of 427.52 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[[4-[(4-fluoro-3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-2-one is sourced from PubChem (CID 45165996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).