1-[4-[2-[(8-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenyl]piperazin-1-yl]ethanone

C23H29N3O3 — CID 126803075

IUPAC1-[4-[2-[(8-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenyl]piperazin-1-yl]ethanone
SMILESCOc1ccc2c(c1)OCCN(Cc1ccccc1N1CCN(C(C)=O)CC1)C2
InChIInChI=1S/C23H29N3O3/c1-18(27)25-9-11-26(12-10-25)22-6-4-3-5-19(22)16-24-13-14-29-23-15-21(28-2)8-7-20(23)17-24/h3-8,15H,9-14,16-17H2,1-2H3
InChIKeyFZZANOGGUOBRDV-UHFFFAOYSA-N
MW395.50 g/mol
LogP2.76
Rot. Bonds4

About 1-[4-[2-[(8-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenyl]piperazin-1-yl]ethanone

1-[4-[2-[(8-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenyl]piperazin-1-yl]ethanone (PubChem CID 126803075) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 1-[4-[2-[(8-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[(8-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenyl]piperazin-1-yl]ethanone
PubChem CID126803075
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name1-[4-[2-[(8-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenyl]piperazin-1-yl]ethanone
SMILESCOc1ccc2c(c1)OCCN(Cc1ccccc1N1CCN(C(C)=O)CC1)C2
InChIInChI=1S/C23H29N3O3/c1-18(27)25-9-11-26(12-10-25)22-6-4-3-5-19(22)16-24-13-14-29-23-15-21(28-2)8-7-20(23)17-24/h3-8,15H,9-14,16-17H2,1-2H3
InChIKeyFZZANOGGUOBRDV-UHFFFAOYSA-N
XLogP2.76
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[2-[(8-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

N-hydroxy-4-[(3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 172715872
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 56562177
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone
CID 162634148
1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(4-methoxyphenyl)ethanone
CID 50840918
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]butane-1,4-dione
CID 56567469
8-methoxy-N-(1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 166182588
2-(2,3-dihydro-1-benzofuran-6-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 71706113
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 9336093
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 55829818
1-[4-[[4-[5-(4-methoxyphenyl)furan-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 29253685
1-[4-[(4aS,5R)-9-methoxy-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazin-1-yl]ethanone
CID 93119837
(8-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[2-(pyridin-3-ylmethoxy)phenyl]methanone
CID 126798134

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(8-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[(8-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenyl]piperazin-1-yl]ethanone (CID 126803075) is 1-[4-[2-[(8-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[(8-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[(8-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenyl]piperazin-1-yl]ethanone is COc1ccc2c(c1)OCCN(Cc1ccccc1N1CCN(C(C)=O)CC1)C2.
What is the InChIKey of 1-[4-[2-[(8-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenyl]piperazin-1-yl]ethanone?
The InChIKey is FZZANOGGUOBRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-18(27)25-9-11-26(12-10-25)22-6-4-3-5-19(22)16-24-13-14-29-23-15-21(28-2)8-7-20(23)17-24/h3-8,15H,9-14,16-17H2,1-2H3.
What are the key properties of 1-[4-[2-[(8-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenyl]piperazin-1-yl]ethanone?
1-[4-[2-[(8-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenyl]piperazin-1-yl]ethanone has a molecular weight of 395.50 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(8-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 126803075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).