2-methoxy-1-[(2S)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]ethanone

C23H27N3O4 — CID 93006602

IUPAC2-methoxy-1-[(2S)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]ethanone
SMILESCOCC(=O)N1CCN(C2=Nc3ccc(C)cc3Oc3ccc(OC)cc32)C[C@@H]1C
InChIInChI=1S/C23H27N3O4/c1-15-5-7-19-21(11-15)30-20-8-6-17(29-4)12-18(20)23(24-19)25-9-10-26(16(2)13-25)22(27)14-28-3/h5-8,11-12,16H,9-10,13-14H2,1-4H3/t16-/m0/s1
InChIKeyPOIBQFBUBRIIDU-INIZCTEOSA-N
MW409.49 g/mol
LogP3.37
Rot. Bonds3

About 2-methoxy-1-[(2S)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]ethanone

2-methoxy-1-[(2S)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]ethanone (PubChem CID 93006602) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-methoxy-1-[(2S)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[(2S)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]ethanone
PubChem CID93006602
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name2-methoxy-1-[(2S)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]ethanone
SMILESCOCC(=O)N1CCN(C2=Nc3ccc(C)cc3Oc3ccc(OC)cc32)C[C@@H]1C
InChIInChI=1S/C23H27N3O4/c1-15-5-7-19-21(11-15)30-20-8-6-17(29-4)12-18(20)23(24-19)25-9-10-26(16(2)13-25)22(27)14-28-3/h5-8,11-12,16H,9-10,13-14H2,1-4H3/t16-/m0/s1
InChIKeyPOIBQFBUBRIIDU-INIZCTEOSA-N
XLogP3.37
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 42688784
2-methoxy-1-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanone
CID 42688776
1-[(2S)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 93006578
1-[(2R)-4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 93006453
1-[(2R)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 93006479
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-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-phenylethanone
CID 93006734
1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methoxyethanone
CID 42689068
1-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-methylpropan-1-one
CID 93006736
1-[(2R)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 93006515
6-[(3R)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-8-methoxy-2-methylbenzo[b][1,4]benzoxazepine
CID 93007031

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[(2S)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]ethanone?
The IUPAC name of 2-methoxy-1-[(2S)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]ethanone (CID 93006602) is 2-methoxy-1-[(2S)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[(2S)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[(2S)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]ethanone is COCC(=O)N1CCN(C2=Nc3ccc(C)cc3Oc3ccc(OC)cc32)C[C@@H]1C.
What is the InChIKey of 2-methoxy-1-[(2S)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]ethanone?
The InChIKey is POIBQFBUBRIIDU-INIZCTEOSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-15-5-7-19-21(11-15)30-20-8-6-17(29-4)12-18(20)23(24-19)25-9-10-26(16(2)13-25)22(27)14-28-3/h5-8,11-12,16H,9-10,13-14H2,1-4H3/t16-/m0/s1.
What are the key properties of 2-methoxy-1-[(2S)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]ethanone?
2-methoxy-1-[(2S)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]ethanone has a molecular weight of 409.49 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[(2S)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 93006602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).