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

C26H33N3O3 — CID 118754070

IUPAC3-ethyl-4-[[4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-2-one
SMILESCCC1C(=O)NCCN1Cc1ccc2c(c1)CN(C/C=C/c1ccccc1OC)CCO2
InChIInChI=1S/C26H33N3O3/c1-3-23-26(30)27-12-14-29(23)18-20-10-11-25-22(17-20)19-28(15-16-32-25)13-6-8-21-7-4-5-9-24(21)31-2/h4-11,17,23H,3,12-16,18-19H2,1-2H3,(H,27,30)/b8-6+
InChIKeyGAFLJZUEFVCOMY-SOFGYWHQSA-N
MW435.57 g/mol
LogP3.31
Rot. Bonds7

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

3-ethyl-4-[[4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-2-one (PubChem CID 118754070) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 3-ethyl-4-[[4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-2-one.

Molecular Properties

Compound Name3-ethyl-4-[[4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-2-one
PubChem CID118754070
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name3-ethyl-4-[[4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-2-one
SMILESCCC1C(=O)NCCN1Cc1ccc2c(c1)CN(C/C=C/c1ccccc1OC)CCO2
InChIInChI=1S/C26H33N3O3/c1-3-23-26(30)27-12-14-29(23)18-20-10-11-25-22(17-20)19-28(15-16-32-25)13-6-8-21-7-4-5-9-24(21)31-2/h4-11,17,23H,3,12-16,18-19H2,1-2H3,(H,27,30)/b8-6+
InChIKeyGAFLJZUEFVCOMY-SOFGYWHQSA-N
XLogP3.31
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[[4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-2-one?
The IUPAC name of 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) is 3-ethyl-4-[[4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-2-one.
What is the SMILES notation for 3-ethyl-4-[[4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-2-one?
The canonical SMILES for 3-ethyl-4-[[4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-2-one is CCC1C(=O)NCCN1Cc1ccc2c(c1)CN(C/C=C/c1ccccc1OC)CCO2.
What is the InChIKey of 3-ethyl-4-[[4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-2-one?
The InChIKey is GAFLJZUEFVCOMY-SOFGYWHQSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-3-23-26(30)27-12-14-29(23)18-20-10-11-25-22(17-20)19-28(15-16-32-25)13-6-8-21-7-4-5-9-24(21)31-2/h4-11,17,23H,3,12-16,18-19H2,1-2H3,(H,27,30)/b8-6+.
What are the key properties of 3-ethyl-4-[[4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-2-one?
3-ethyl-4-[[4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-2-one has a molecular weight of 435.57 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[[4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-2-one is sourced from PubChem (CID 118754070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).