[4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-cyclohexylmethanone

C26H38N2O2 — CID 68509579

IUPAC[4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-cyclohexylmethanone
SMILESO=C(C1CCCCC1)N1CCC(Oc2ccc3c(c2)CCN(C2CCC2)CC3)CC1
InChIInChI=1S/C26H38N2O2/c29-26(21-5-2-1-3-6-21)28-17-13-24(14-18-28)30-25-10-9-20-11-15-27(23-7-4-8-23)16-12-22(20)19-25/h9-10,19,21,23-24H,1-8,11-18H2
InChIKeyHBYJQGGPUIRIIP-UHFFFAOYSA-N
MW410.60 g/mol
LogP4.59
Rot. Bonds4

About [4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-cyclohexylmethanone

[4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-cyclohexylmethanone (PubChem CID 68509579) has the molecular formula C26H38N2O2 and a molecular weight of 410.60 g/mol. Its IUPAC name is [4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-cyclohexylmethanone.

Molecular Properties

Compound Name[4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-cyclohexylmethanone
PubChem CID68509579
Molecular FormulaC26H38N2O2
Molecular Weight410.60 g/mol
Exact Mass410.29
IUPAC Name[4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-cyclohexylmethanone
SMILESO=C(C1CCCCC1)N1CCC(Oc2ccc3c(c2)CCN(C2CCC2)CC3)CC1
InChIInChI=1S/C26H38N2O2/c29-26(21-5-2-1-3-6-21)28-17-13-24(14-18-28)30-25-10-9-20-11-15-27(23-7-4-8-23)16-12-22(20)19-25/h9-10,19,21,23-24H,1-8,11-18H2
InChIKeyHBYJQGGPUIRIIP-UHFFFAOYSA-N
XLogP4.59
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.60
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-cyclohexylmethanone with MolForge

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Related Compounds

[4-[(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-(4-phenylphenyl)methanone
CID 68502756
cyclohexyl-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone
CID 90617385
cyclopentyl-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone
CID 90617330
[4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl] N,N-diethylcarbamate
CID 89370753
7-[4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidine-1-carbonyl]-3H-1-benzofuran-2-one
CID 71205971
3-cyclobutyl-7-[(3S)-pyrrolidin-3-yl]oxy-1,2,4,5-tetrahydro-3-benzazepine
CID 68503277
cyclobutyl-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone
CID 90617078
1-(4-cyclobutylpiperazin-1-yl)-2-(6-cyclopentyloxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 24751227
[4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-(oxan-4-yl)methanone
CID 58940770
cyclobutyl-(4-cycloheptylpiperazin-1-yl)methanone
CID 113074947
5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyridine-2-carboxylic acid
CID 10246518
1-(4-cyclopentylpiperazin-1-yl)ethanone;7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
CID 143540790

Frequently Asked Questions

What is the IUPAC name of [4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-cyclohexylmethanone?
The IUPAC name of [4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-cyclohexylmethanone (CID 68509579) is [4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-cyclohexylmethanone.
What is the SMILES notation for [4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-cyclohexylmethanone?
The canonical SMILES for [4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-cyclohexylmethanone is O=C(C1CCCCC1)N1CCC(Oc2ccc3c(c2)CCN(C2CCC2)CC3)CC1.
What is the InChIKey of [4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-cyclohexylmethanone?
The InChIKey is HBYJQGGPUIRIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O2/c29-26(21-5-2-1-3-6-21)28-17-13-24(14-18-28)30-25-10-9-20-11-15-27(23-7-4-8-23)16-12-22(20)19-25/h9-10,19,21,23-24H,1-8,11-18H2.
What are the key properties of [4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-cyclohexylmethanone?
[4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-cyclohexylmethanone has a molecular weight of 410.60 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-cyclohexylmethanone is sourced from PubChem (CID 68509579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).