[7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)methanone

C24H27NO5 — CID 45182933

IUPAC[7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)methanone
SMILESCCOC(c1ccccc1)c1ccc2c(c1)CN(C(=O)C1=C(C)OCCO1)CCO2
InChIInChI=1S/C24H27NO5/c1-3-27-23(18-7-5-4-6-8-18)19-9-10-21-20(15-19)16-25(11-12-29-21)24(26)22-17(2)28-13-14-30-22/h4-10,15,23H,3,11-14,16H2,1-2H3
InChIKeyYBALVLCVRBBIHO-UHFFFAOYSA-N
MW409.48 g/mol
LogP3.81
Rot. Bonds5

About [7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)methanone

[7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)methanone (PubChem CID 45182933) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is [7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)methanone.

Molecular Properties

Compound Name[7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)methanone
PubChem CID45182933
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name[7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)methanone
SMILESCCOC(c1ccccc1)c1ccc2c(c1)CN(C(=O)C1=C(C)OCCO1)CCO2
InChIInChI=1S/C24H27NO5/c1-3-27-23(18-7-5-4-6-8-18)19-9-10-21-20(15-19)16-25(11-12-29-21)24(26)22-17(2)28-13-14-30-22/h4-10,15,23H,3,11-14,16H2,1-2H3
InChIKeyYBALVLCVRBBIHO-UHFFFAOYSA-N
XLogP3.81
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[7-[(R)-ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]ethanone
CID 26404858
1-[7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-thiophen-2-ylpropan-1-one
CID 45186970
7-[(R)-ethoxy(phenyl)methyl]-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 42171406
ethyl 3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 61068779
1-[7-[(1R)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylsulfanylethanone
CID 42499140
[7-(1-hydroxy-2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-phenoxyfuran-2-yl)methanone
CID 118756632
4-[ethoxy(phenyl)methyl]benzoic acid
CID 22745121
1-[7-[(1R)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone
CID 42369423
1-[7-[(1S)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethane-1,2-dione
CID 26333072
1-[7-[(1R)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(tetrazol-1-yl)ethanone
CID 26337530
ethyl 2-acetyloxy-2-(2,3-dihydro-1-benzofuran-5-yl)acetate
CID 54458812
3-chloro-1-(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 121203486

Frequently Asked Questions

What is the IUPAC name of [7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)methanone?
The IUPAC name of [7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)methanone (CID 45182933) is [7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)methanone.
What is the SMILES notation for [7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)methanone?
The canonical SMILES for [7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)methanone is CCOC(c1ccccc1)c1ccc2c(c1)CN(C(=O)C1=C(C)OCCO1)CCO2.
What is the InChIKey of [7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)methanone?
The InChIKey is YBALVLCVRBBIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5/c1-3-27-23(18-7-5-4-6-8-18)19-9-10-21-20(15-19)16-25(11-12-29-21)24(26)22-17(2)28-13-14-30-22/h4-10,15,23H,3,11-14,16H2,1-2H3.
What are the key properties of [7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)methanone?
[7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)methanone has a molecular weight of 409.48 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)methanone is sourced from PubChem (CID 45182933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).