1-[4-[7-[(R)-ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]ethanone

C25H32N2O3 — CID 26404858

IUPAC1-[4-[7-[(R)-ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]ethanone
SMILESCCO[C@H](c1ccccc1)c1ccc2c(c1)CN(C1CCN(C(C)=O)CC1)CCO2
InChIInChI=1S/C25H32N2O3/c1-3-29-25(20-7-5-4-6-8-20)21-9-10-24-22(17-21)18-27(15-16-30-24)23-11-13-26(14-12-23)19(2)28/h4-10,17,23,25H,3,11-16,18H2,1-2H3/t25-/m1/s1
InChIKeyGMQGYVGHQWWIME-RUZDIDTESA-N
MW408.54 g/mol
LogP4.02
Rot. Bonds5

About 1-[4-[7-[(R)-ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]ethanone

1-[4-[7-[(R)-ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]ethanone (PubChem CID 26404858) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is 1-[4-[7-[(R)-ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[7-[(R)-ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]ethanone
PubChem CID26404858
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name1-[4-[7-[(R)-ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]ethanone
SMILESCCO[C@H](c1ccccc1)c1ccc2c(c1)CN(C1CCN(C(C)=O)CC1)CCO2
InChIInChI=1S/C25H32N2O3/c1-3-29-25(20-7-5-4-6-8-20)21-9-10-24-22(17-21)18-27(15-16-30-24)23-11-13-26(14-12-23)19(2)28/h4-10,17,23,25H,3,11-16,18H2,1-2H3/t25-/m1/s1
InChIKeyGMQGYVGHQWWIME-RUZDIDTESA-N
XLogP4.02
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[(R)-ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[7-[(R)-ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]ethanone (CID 26404858) is 1-[4-[7-[(R)-ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[7-[(R)-ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[7-[(R)-ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]ethanone is CCO[C@H](c1ccccc1)c1ccc2c(c1)CN(C1CCN(C(C)=O)CC1)CCO2.
What is the InChIKey of 1-[4-[7-[(R)-ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]ethanone?
The InChIKey is GMQGYVGHQWWIME-RUZDIDTESA-N. The full InChI is InChI=1S/C25H32N2O3/c1-3-29-25(20-7-5-4-6-8-20)21-9-10-24-22(17-21)18-27(15-16-30-24)23-11-13-26(14-12-23)19(2)28/h4-10,17,23,25H,3,11-16,18H2,1-2H3/t25-/m1/s1.
What are the key properties of 1-[4-[7-[(R)-ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]ethanone?
1-[4-[7-[(R)-ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]ethanone has a molecular weight of 408.54 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-[(R)-ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 26404858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).