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

C25H31N3O3 — CID 42688784

IUPAC1-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCOc1ccc2c(c1)C(N1CCN(C(=O)C(C)(C)C)C(C)C1)=Nc1ccc(C)cc1O2
InChIInChI=1S/C25H31N3O3/c1-16-7-9-20-22(13-16)31-21-10-8-18(30-6)14-19(21)23(26-20)27-11-12-28(17(2)15-27)24(29)25(3,4)5/h7-10,13-14,17H,11-12,15H2,1-6H3
InChIKeyMPLVHXRTMFHCNZ-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.77
Rot. Bonds1

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

1-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 42688784) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 1-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID42688784
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name1-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCOc1ccc2c(c1)C(N1CCN(C(=O)C(C)(C)C)C(C)C1)=Nc1ccc(C)cc1O2
InChIInChI=1S/C25H31N3O3/c1-16-7-9-20-22(13-16)31-21-10-8-18(30-6)14-19(21)23(26-20)27-11-12-28(17(2)15-27)24(29)25(3,4)5/h7-10,13-14,17H,11-12,15H2,1-6H3
InChIKeyMPLVHXRTMFHCNZ-UHFFFAOYSA-N
XLogP4.77
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(2R)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 93006479
2,2-dimethyl-1-[2-methyl-4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]propan-1-one
CID 42689035
1-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-methylpropan-1-one
CID 93006736
6-[(3R)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-8-methoxy-2-methylbenzo[b][1,4]benzoxazepine
CID 93007031
1-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-phenylethanone
CID 93006734
1-[(2R)-4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 93006453
(2R)-N-(2,4-dimethoxyphenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 93006931
(2-fluorophenyl)-[4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone
CID 42688520
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one (CID 42688784) is 1-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one is COc1ccc2c(c1)C(N1CCN(C(=O)C(C)(C)C)C(C)C1)=Nc1ccc(C)cc1O2.
What is the InChIKey of 1-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is MPLVHXRTMFHCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-16-7-9-20-22(13-16)31-21-10-8-18(30-6)14-19(21)23(26-20)27-11-12-28(17(2)15-27)24(29)25(3,4)5/h7-10,13-14,17H,11-12,15H2,1-6H3.
What are the key properties of 1-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 421.54 g/mol, XLogP of 4.77, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 42688784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).