cyclohexyl-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone

C25H29N3O3 — CID 42688562

IUPACcyclohexyl-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
SMILESCOc1ccc2c(c1)C(N1CCN(C(=O)C3CCCCC3)CC1)=Nc1ccccc1O2
InChIInChI=1S/C25H29N3O3/c1-30-19-11-12-22-20(17-19)24(26-21-9-5-6-10-23(21)31-22)27-13-15-28(16-14-27)25(29)18-7-3-2-4-8-18/h5-6,9-12,17-18H,2-4,7-8,13-16H2,1H3
InChIKeyWPCJHIGRJBPQMZ-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.60
Rot. Bonds2

About cyclohexyl-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone

cyclohexyl-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone (PubChem CID 42688562) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is cyclohexyl-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
PubChem CID42688562
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Namecyclohexyl-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
SMILESCOc1ccc2c(c1)C(N1CCN(C(=O)C3CCCCC3)CC1)=Nc1ccccc1O2
InChIInChI=1S/C25H29N3O3/c1-30-19-11-12-22-20(17-19)24(26-21-9-5-6-10-23(21)31-22)27-13-15-28(16-14-27)25(29)18-7-3-2-4-8-18/h5-6,9-12,17-18H,2-4,7-8,13-16H2,1H3
InChIKeyWPCJHIGRJBPQMZ-UHFFFAOYSA-N
XLogP4.60
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cyclopropyl-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
CID 42688563
cyclopropyl-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42875841
(2-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42688622
(2,6-difluorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42688650
(3-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
CID 42688577
6-(1,4-diazepan-1-yl)-8-methoxybenzo[b][1,4]benzoxazepine
CID 42688090
[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone
CID 42688752
[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone
CID 42688387
1-[(2R)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 93006479
2-cyclopentyl-1-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]ethanone
CID 42688684
benzyl (2S)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazine-1-carboxylate
CID 93006496
1-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
CID 42688442

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone?
The IUPAC name of cyclohexyl-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone (CID 42688562) is cyclohexyl-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone.
What is the SMILES notation for cyclohexyl-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone?
The canonical SMILES for cyclohexyl-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone is COc1ccc2c(c1)C(N1CCN(C(=O)C3CCCCC3)CC1)=Nc1ccccc1O2.
What is the InChIKey of cyclohexyl-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone?
The InChIKey is WPCJHIGRJBPQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-30-19-11-12-22-20(17-19)24(26-21-9-5-6-10-23(21)31-22)27-13-15-28(16-14-27)25(29)18-7-3-2-4-8-18/h5-6,9-12,17-18H,2-4,7-8,13-16H2,1H3.
What are the key properties of cyclohexyl-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone?
cyclohexyl-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone has a molecular weight of 419.53 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 42688562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).