2-(3-methoxyphenyl)-1-[4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]ethanone

C28H29N3O3 — CID 42689010

IUPAC2-(3-methoxyphenyl)-1-[4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]ethanone
SMILESCOc1cccc(CC(=O)N2CCCN(C3=Nc4ccccc4Oc4ccc(C)cc43)CC2)c1
InChIInChI=1S/C28H29N3O3/c1-20-11-12-25-23(17-20)28(29-24-9-3-4-10-26(24)34-25)31-14-6-13-30(15-16-31)27(32)19-21-7-5-8-22(18-21)33-2/h3-5,7-12,17-18H,6,13-16,19H2,1-2H3
InChIKeyUDVUUXVMBVZGTQ-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.96
Rot. Bonds3

About 2-(3-methoxyphenyl)-1-[4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]ethanone

2-(3-methoxyphenyl)-1-[4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]ethanone (PubChem CID 42689010) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-1-[4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-1-[4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]ethanone
PubChem CID42689010
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name2-(3-methoxyphenyl)-1-[4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]ethanone
SMILESCOc1cccc(CC(=O)N2CCCN(C3=Nc4ccccc4Oc4ccc(C)cc43)CC2)c1
InChIInChI=1S/C28H29N3O3/c1-20-11-12-25-23(17-20)28(29-24-9-3-4-10-26(24)34-25)31-14-6-13-30(15-16-31)27(32)19-21-7-5-8-22(18-21)33-2/h3-5,7-12,17-18H,6,13-16,19H2,1-2H3
InChIKeyUDVUUXVMBVZGTQ-UHFFFAOYSA-N
XLogP4.96
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(3-methoxyphenyl)-1-[4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]ethanone 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-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone
CID 42688928
2-(3-methoxyphenyl)-1-[(2R)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanone
CID 93006717
2-(3-methoxyphenyl)-1-[(2S)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanone
CID 93006718
1-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
CID 42688442
2-(3-methoxyphenyl)-N-(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)acetamide
CID 42685307
1-[(2R)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 93006515
1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 42689119
(2,6-difluorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42688650
2-methoxy-1-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanone
CID 42688776
(2-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42688622
2-(4-fluorophenyl)-1-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepan-1-yl]ethanone
CID 42688742
1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methoxyethanone
CID 42689068

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-1-[4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(3-methoxyphenyl)-1-[4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]ethanone (CID 42689010) is 2-(3-methoxyphenyl)-1-[4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(3-methoxyphenyl)-1-[4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(3-methoxyphenyl)-1-[4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]ethanone is COc1cccc(CC(=O)N2CCCN(C3=Nc4ccccc4Oc4ccc(C)cc43)CC2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-1-[4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is UDVUUXVMBVZGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-20-11-12-25-23(17-20)28(29-24-9-3-4-10-26(24)34-25)31-14-6-13-30(15-16-31)27(32)19-21-7-5-8-22(18-21)33-2/h3-5,7-12,17-18H,6,13-16,19H2,1-2H3.
What are the key properties of 2-(3-methoxyphenyl)-1-[4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]ethanone?
2-(3-methoxyphenyl)-1-[4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 455.56 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-1-[4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 42689010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).