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

C23H27N3O2 — CID 42689052

IUPAC1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methylpropan-1-one
SMILESCc1ccc2c(c1)Oc1ccc(C)cc1C(N1CCN(C(=O)C(C)C)CC1)=N2
InChIInChI=1S/C23H27N3O2/c1-15(2)23(27)26-11-9-25(10-12-26)22-18-13-16(3)6-8-20(18)28-21-14-17(4)5-7-19(21)24-22/h5-8,13-15H,9-12H2,1-4H3
InChIKeyHSXNXIBZTQFWOI-UHFFFAOYSA-N
MW377.49 g/mol
LogP4.29
Rot. Bonds1

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

1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 42689052) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methylpropan-1-one
PubChem CID42689052
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methylpropan-1-one
SMILESCc1ccc2c(c1)Oc1ccc(C)cc1C(N1CCN(C(=O)C(C)C)CC1)=N2
InChIInChI=1S/C23H27N3O2/c1-15(2)23(27)26-11-9-25(10-12-26)22-18-13-16(3)6-8-20(18)28-21-14-17(4)5-7-19(21)24-22/h5-8,13-15H,9-12H2,1-4H3
InChIKeyHSXNXIBZTQFWOI-UHFFFAOYSA-N
XLogP4.29
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-methylpropan-1-one
CID 93006736
[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone
CID 42689049
1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methoxyethanone
CID 42689068
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)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 42689119
(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-prop-2-enyl-1,4-diazepane-1-carboxamide
CID 42689682
[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone
CID 42688752
4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)-N-phenylpiperazine-1-carboxamide
CID 42689553
4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42689483
4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 42689674
6-(4-benzylsulfonylpiperazin-1-yl)-2,8-dimethylbenzo[b][1,4]benzoxazepine
CID 42689927

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methylpropan-1-one (CID 42689052) is 1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methylpropan-1-one is Cc1ccc2c(c1)Oc1ccc(C)cc1C(N1CCN(C(=O)C(C)C)CC1)=N2.
What is the InChIKey of 1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is HSXNXIBZTQFWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-15(2)23(27)26-11-9-25(10-12-26)22-18-13-16(3)6-8-20(18)28-21-14-17(4)5-7-19(21)24-22/h5-8,13-15H,9-12H2,1-4H3.
What are the key properties of 1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methylpropan-1-one?
1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 377.49 g/mol, XLogP of 4.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 42689052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).