[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone

C26H25N3O3 — CID 42688752

IUPAC[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone
SMILESCOc1ccc2c(c1)C(N1CCN(C(=O)c3ccccc3)CC1)=Nc1ccc(C)cc1O2
InChIInChI=1S/C26H25N3O3/c1-18-8-10-22-24(16-18)32-23-11-9-20(31-2)17-21(23)25(27-22)28-12-14-29(15-13-28)26(30)19-6-4-3-5-7-19/h3-11,16-17H,12-15H2,1-2H3
InChIKeyNJPQQWDVXYDMQB-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.65
Rot. Bonds2

About [4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone

[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone (PubChem CID 42688752) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is [4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone
PubChem CID42688752
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone
SMILESCOc1ccc2c(c1)C(N1CCN(C(=O)c3ccccc3)CC1)=Nc1ccc(C)cc1O2
InChIInChI=1S/C26H25N3O3/c1-18-8-10-22-24(16-18)32-23-11-9-20(31-2)17-21(23)25(27-22)28-12-14-29(15-13-28)26(30)19-6-4-3-5-7-19/h3-11,16-17H,12-15H2,1-2H3
InChIKeyNJPQQWDVXYDMQB-UHFFFAOYSA-N
XLogP4.65
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone
CID 42689049
(4-fluorophenyl)-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42688816
(3-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
CID 42688577
2-methoxy-1-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanone
CID 42688776
[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone
CID 42688387
[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
CID 42688823
4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42689483
[4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 42875852
(3-chlorophenyl)-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42875910
(2-fluorophenyl)-[4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42688542
N-(3-fluorophenyl)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepane-1-carboxamide
CID 42875966
cyclopropyl-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
CID 42688563

Frequently Asked Questions

What is the IUPAC name of [4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone (CID 42688752) is [4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone is COc1ccc2c(c1)C(N1CCN(C(=O)c3ccccc3)CC1)=Nc1ccc(C)cc1O2.
What is the InChIKey of [4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone?
The InChIKey is NJPQQWDVXYDMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-18-8-10-22-24(16-18)32-23-11-9-20(31-2)17-21(23)25(27-22)28-12-14-29(15-13-28)26(30)19-6-4-3-5-7-19/h3-11,16-17H,12-15H2,1-2H3.
What are the key properties of [4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone?
[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone has a molecular weight of 427.50 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 42688752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).