1-[(2R)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone

C28H29N3O4 — CID 93006515

IUPAC1-[(2R)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCN(C3=Nc4ccccc4Oc4ccc(OC)cc43)C[C@H]2C)c1
InChIInChI=1S/C28H29N3O4/c1-19-18-30(13-14-31(19)27(32)16-20-7-6-8-21(15-20)33-2)28-23-17-22(34-3)11-12-25(23)35-26-10-5-4-9-24(26)29-28/h4-12,15,17,19H,13-14,16,18H2,1-3H3/t19-/m1/s1
InChIKeyZCRJRSXJDUDDTD-LJQANCHMSA-N
MW471.56 g/mol
LogP4.66
Rot. Bonds4

About 1-[(2R)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone

1-[(2R)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone (PubChem CID 93006515) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is 1-[(2R)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(2R)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone
PubChem CID93006515
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name1-[(2R)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCN(C3=Nc4ccccc4Oc4ccc(OC)cc43)C[C@H]2C)c1
InChIInChI=1S/C28H29N3O4/c1-19-18-30(13-14-31(19)27(32)16-20-7-6-8-21(15-20)33-2)28-23-17-22(34-3)11-12-25(23)35-26-10-5-4-9-24(26)29-28/h4-12,15,17,19H,13-14,16,18H2,1-3H3/t19-/m1/s1
InChIKeyZCRJRSXJDUDDTD-LJQANCHMSA-N
XLogP4.66
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(2R)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-(3-methoxyphenyl)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

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-[(2R)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 93006479
benzyl (2S)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazine-1-carboxylate
CID 93006496
2-(4-fluorophenyl)-1-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]ethanone
CID 42875838
[(2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 93006290
1-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-phenylbutan-1-one
CID 42688599
4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 42875936
2-methoxy-1-[(2S)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]ethanone
CID 93006602
1-[(2S)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 93006578
1-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-phenylethanone
CID 93006734
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 1-[(2R)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone?
The IUPAC name of 1-[(2R)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone (CID 93006515) is 1-[(2R)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(2R)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(2R)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone is COc1cccc(CC(=O)N2CCN(C3=Nc4ccccc4Oc4ccc(OC)cc43)C[C@H]2C)c1.
What is the InChIKey of 1-[(2R)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone?
The InChIKey is ZCRJRSXJDUDDTD-LJQANCHMSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-19-18-30(13-14-31(19)27(32)16-20-7-6-8-21(15-20)33-2)28-23-17-22(34-3)11-12-25(23)35-26-10-5-4-9-24(26)29-28/h4-12,15,17,19H,13-14,16,18H2,1-3H3/t19-/m1/s1.
What are the key properties of 1-[(2R)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone?
1-[(2R)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone has a molecular weight of 471.56 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 93006515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).