2-methoxy-1-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanone

C22H25N3O4 — CID 42688776

IUPAC2-methoxy-1-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanone
SMILESCOCC(=O)N1CCN(C2=Nc3ccc(C)cc3Oc3ccc(OC)cc32)CC1
InChIInChI=1S/C22H25N3O4/c1-15-4-6-18-20(12-15)29-19-7-5-16(28-3)13-17(19)22(23-18)25-10-8-24(9-11-25)21(26)14-27-2/h4-7,12-13H,8-11,14H2,1-3H3
InChIKeyXCQYITVMWWOUAH-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.98
Rot. Bonds3

About 2-methoxy-1-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanone

2-methoxy-1-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanone (PubChem CID 42688776) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-methoxy-1-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanone
PubChem CID42688776
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name2-methoxy-1-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanone
SMILESCOCC(=O)N1CCN(C2=Nc3ccc(C)cc3Oc3ccc(OC)cc32)CC1
InChIInChI=1S/C22H25N3O4/c1-15-4-6-18-20(12-15)29-19-7-5-16(28-3)13-17(19)22(23-18)25-10-8-24(9-11-25)21(26)14-27-2/h4-7,12-13H,8-11,14H2,1-3H3
InChIKeyXCQYITVMWWOUAH-UHFFFAOYSA-N
XLogP2.98
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-methoxy-1-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methoxyethanone
CID 42689068
1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 42689119
2-methoxy-1-[(2S)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]ethanone
CID 93006602
[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone
CID 42688752
4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42689483
(4-fluorophenyl)-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42688816
[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
CID 42688823
6-(1,4-diazepan-1-yl)-8-methoxy-2-methylbenzo[b][1,4]benzoxazepine
CID 42875797
1-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 42688784
N-(3-fluorophenyl)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepane-1-carboxamide
CID 42875966
1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 42689052
2-(3-methoxyphenyl)-1-[4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]ethanone
CID 42689010

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-methoxy-1-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanone (CID 42688776) is 2-methoxy-1-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanone is COCC(=O)N1CCN(C2=Nc3ccc(C)cc3Oc3ccc(OC)cc32)CC1.
What is the InChIKey of 2-methoxy-1-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanone?
The InChIKey is XCQYITVMWWOUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-15-4-6-18-20(12-15)29-19-7-5-16(28-3)13-17(19)22(23-18)25-10-8-24(9-11-25)21(26)14-27-2/h4-7,12-13H,8-11,14H2,1-3H3.
What are the key properties of 2-methoxy-1-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanone?
2-methoxy-1-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanone has a molecular weight of 395.46 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 42688776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).