cyclopropyl-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone

C23H25N3O3 — CID 42875841

IUPACcyclopropyl-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc2c(c1)Oc1ccccc1N=C2N1CCCN(C(=O)C2CC2)CC1
InChIInChI=1S/C23H25N3O3/c1-28-17-9-10-18-21(15-17)29-20-6-3-2-5-19(20)24-22(18)25-11-4-12-26(14-13-25)23(27)16-7-8-16/h2-3,5-6,9-10,15-16H,4,7-8,11-14H2,1H3
InChIKeyCYHRSQHOWMDFBY-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.82
Rot. Bonds2

About cyclopropyl-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone

cyclopropyl-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 42875841) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is cyclopropyl-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
PubChem CID42875841
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Namecyclopropyl-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc2c(c1)Oc1ccccc1N=C2N1CCCN(C(=O)C2CC2)CC1
InChIInChI=1S/C23H25N3O3/c1-28-17-9-10-18-21(15-17)29-20-6-3-2-5-19(20)24-22(18)25-11-4-12-26(14-13-25)23(27)16-7-8-16/h2-3,5-6,9-10,15-16H,4,7-8,11-14H2,1H3
InChIKeyCYHRSQHOWMDFBY-UHFFFAOYSA-N
XLogP3.82
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze cyclopropyl-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

cyclopropyl-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
CID 42688563
cyclohexyl-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
CID 42688562
1-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
CID 42688442
[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone
CID 42688387
(4-fluorophenyl)-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
CID 42688388
(2-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42688622
N-(4-fluorophenyl)-4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42689300
N-(4-chlorophenyl)-4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42689286
N-benzyl-4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42689292
4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 42689319
(2,6-difluorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42688650
(2-fluorophenyl)-[4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42688542

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone (CID 42875841) is cyclopropyl-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone is COc1ccc2c(c1)Oc1ccccc1N=C2N1CCCN(C(=O)C2CC2)CC1.
What is the InChIKey of cyclopropyl-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is CYHRSQHOWMDFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-28-17-9-10-18-21(15-17)29-20-6-3-2-5-19(20)24-22(18)25-11-4-12-26(14-13-25)23(27)16-7-8-16/h2-3,5-6,9-10,15-16H,4,7-8,11-14H2,1H3.
What are the key properties of cyclopropyl-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone?
cyclopropyl-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 391.47 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 42875841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).