cyclobutyl-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-1,4-diazepan-1-yl]methanone

C20H26N2O4 — CID 110809302

IUPACcyclobutyl-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCCCO2)N1CCCN(C(=O)C2CCC2)CC1
InChIInChI=1S/C20H26N2O4/c23-19(15-4-1-5-15)21-8-2-9-22(11-10-21)20(24)16-6-7-17-18(14-16)26-13-3-12-25-17/h6-7,14-15H,1-5,8-13H2
InChIKeyMFDHJNPCEBCHBJ-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.32
Rot. Bonds2

About cyclobutyl-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-1,4-diazepan-1-yl]methanone

cyclobutyl-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 110809302) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is cyclobutyl-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID110809302
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Namecyclobutyl-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCCCO2)N1CCCN(C(=O)C2CCC2)CC1
InChIInChI=1S/C20H26N2O4/c23-19(15-4-1-5-15)21-8-2-9-22(11-10-21)20(24)16-6-7-17-18(14-16)26-13-3-12-25-17/h6-7,14-15H,1-5,8-13H2
InChIKeyMFDHJNPCEBCHBJ-UHFFFAOYSA-N
XLogP2.32
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze cyclobutyl-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-1,4-diazepan-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

azepan-1-yl-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]methanone
CID 31611555
2,3-dihydro-1,4-benzodioxin-6-yl(piperidin-1-yl)methanone
CID 2890
[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-piperidin-4-ylmethanone
CID 119278638
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-hydroxypiperidin-1-yl)methanone
CID 43393312
7-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 110803809
N-cyclopentyl-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepane-1-carboxamide
CID 110813382
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79410251
cyclobutyl-[4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110809284
cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 43159932
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806206
2,3-dihydro-1,4-benzodioxin-6-yl-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808457
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone
CID 110815094

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclobutyl-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-1,4-diazepan-1-yl]methanone (CID 110809302) is cyclobutyl-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclobutyl-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclobutyl-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-1,4-diazepan-1-yl]methanone is O=C(c1ccc2c(c1)OCCCO2)N1CCCN(C(=O)C2CCC2)CC1.
What is the InChIKey of cyclobutyl-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is MFDHJNPCEBCHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c23-19(15-4-1-5-15)21-8-2-9-22(11-10-21)20(24)16-6-7-17-18(14-16)26-13-3-12-25-17/h6-7,14-15H,1-5,8-13H2.
What are the key properties of cyclobutyl-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-1,4-diazepan-1-yl]methanone?
cyclobutyl-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 358.44 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110809302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).