[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone

C26H25N3O2 — CID 42689049

IUPAC[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone
SMILESCc1ccc2c(c1)Oc1ccc(C)cc1C(N1CCN(C(=O)c3ccccc3)CC1)=N2
InChIInChI=1S/C26H25N3O2/c1-18-9-11-23-21(16-18)25(27-22-10-8-19(2)17-24(22)31-23)28-12-14-29(15-13-28)26(30)20-6-4-3-5-7-20/h3-11,16-17H,12-15H2,1-2H3
InChIKeyKZSHIGJBPKUZKA-UHFFFAOYSA-N
MW411.51 g/mol
LogP4.95
Rot. Bonds1

About [4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone

[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone (PubChem CID 42689049) has the molecular formula C26H25N3O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is [4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone
PubChem CID42689049
Molecular FormulaC26H25N3O2
Molecular Weight411.51 g/mol
Exact Mass411.19
IUPAC Name[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone
SMILESCc1ccc2c(c1)Oc1ccc(C)cc1C(N1CCN(C(=O)c3ccccc3)CC1)=N2
InChIInChI=1S/C26H25N3O2/c1-18-9-11-23-21(16-18)25(27-22-10-8-19(2)17-24(22)31-23)28-12-14-29(15-13-28)26(30)20-6-4-3-5-7-20/h3-11,16-17H,12-15H2,1-2H3
InChIKeyKZSHIGJBPKUZKA-UHFFFAOYSA-N
XLogP4.95
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone
CID 42688752
(3-chlorophenyl)-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42875910
4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-phenylpiperazine-1-carboxamide
CID 42689627
1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 42689052
(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-(4-methylphenyl)methanone
CID 46335352
1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methoxyethanone
CID 42689068
(4-fluorophenyl)-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42688816
6-(4-benzylsulfonylpiperazin-1-yl)-2,8-dimethylbenzo[b][1,4]benzoxazepine
CID 42689927
1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 42689119
4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 42689674
1-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-methylpropan-1-one
CID 93006736
[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone
CID 42688387

Frequently Asked Questions

What is the IUPAC name of [4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone (CID 42689049) is [4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone is Cc1ccc2c(c1)Oc1ccc(C)cc1C(N1CCN(C(=O)c3ccccc3)CC1)=N2.
What is the InChIKey of [4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone?
The InChIKey is KZSHIGJBPKUZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2/c1-18-9-11-23-21(16-18)25(27-22-10-8-19(2)17-24(22)31-23)28-12-14-29(15-13-28)26(30)20-6-4-3-5-7-20/h3-11,16-17H,12-15H2,1-2H3.
What are the key properties of [4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone?
[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone has a molecular weight of 411.51 g/mol, XLogP of 4.95, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 42689049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).