1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-methoxyethanone

C23H27N3O3 — CID 42689119

IUPAC1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCN(C2=Nc3ccc(C)cc3Oc3ccc(C)cc32)CC1
InChIInChI=1S/C23H27N3O3/c1-16-6-8-20-18(13-16)23(24-19-7-5-17(2)14-21(19)29-20)26-10-4-9-25(11-12-26)22(27)15-28-3/h5-8,13-14H,4,9-12,15H2,1-3H3
InChIKeyYIZMIWXBTBDOGS-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.67
Rot. Bonds2

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

1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-methoxyethanone (PubChem CID 42689119) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-methoxyethanone
PubChem CID42689119
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCN(C2=Nc3ccc(C)cc3Oc3ccc(C)cc32)CC1
InChIInChI=1S/C23H27N3O3/c1-16-6-8-20-18(13-16)23(24-19-7-5-17(2)14-21(19)29-20)26-10-4-9-25(11-12-26)22(27)15-28-3/h5-8,13-14H,4,9-12,15H2,1-3H3
InChIKeyYIZMIWXBTBDOGS-UHFFFAOYSA-N
XLogP3.67
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-methoxyethanone 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
2-methoxy-1-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanone
CID 42688776
4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-prop-2-enyl-1,4-diazepane-1-carboxamide
CID 42689682
1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 42689052
(3-chlorophenyl)-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42875910
2-(3-methoxyphenyl)-1-[4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]ethanone
CID 42689010
2-methoxy-1-[(2S)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]ethanone
CID 93006602
(4-fluorophenyl)-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42688816
4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 42689674
[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
CID 42688823
4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-phenylpiperazine-1-carboxamide
CID 42689627
[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone
CID 42688752

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-methoxyethanone (CID 42689119) is 1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-methoxyethanone is COCC(=O)N1CCCN(C2=Nc3ccc(C)cc3Oc3ccc(C)cc32)CC1.
What is the InChIKey of 1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-methoxyethanone?
The InChIKey is YIZMIWXBTBDOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-16-6-8-20-18(13-16)23(24-19-7-5-17(2)14-21(19)29-20)26-10-4-9-25(11-12-26)22(27)15-28-3/h5-8,13-14H,4,9-12,15H2,1-3H3.
What are the key properties of 1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-methoxyethanone?
1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-methoxyethanone has a molecular weight of 393.49 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-methoxyethanone is sourced from PubChem (CID 42689119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).