7-[4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidine-1-carbonyl]-3H-1-benzofuran-2-one

C28H32N2O4 — CID 71205971

IUPAC7-[4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidine-1-carbonyl]-3H-1-benzofuran-2-one
SMILESO=C1Cc2cccc(C(=O)N3CCC(Oc4ccc5c(c4)CCN(C4CCC4)CC5)CC3)c2O1
InChIInChI=1S/C28H32N2O4/c31-26-18-21-3-1-6-25(27(21)34-26)28(32)30-15-11-23(12-16-30)33-24-8-7-19-9-13-29(22-4-2-5-22)14-10-20(19)17-24/h1,3,6-8,17,22-23H,2,4-5,9-16,18H2
InChIKeyFBHWNYFVBQGDOA-UHFFFAOYSA-N
MW460.57 g/mol
LogP3.78
Rot. Bonds4

About 7-[4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidine-1-carbonyl]-3H-1-benzofuran-2-one

7-[4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidine-1-carbonyl]-3H-1-benzofuran-2-one (PubChem CID 71205971) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is 7-[4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidine-1-carbonyl]-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name7-[4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidine-1-carbonyl]-3H-1-benzofuran-2-one
PubChem CID71205971
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Name7-[4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidine-1-carbonyl]-3H-1-benzofuran-2-one
SMILESO=C1Cc2cccc(C(=O)N3CCC(Oc4ccc5c(c4)CCN(C4CCC4)CC5)CC3)c2O1
InChIInChI=1S/C28H32N2O4/c31-26-18-21-3-1-6-25(27(21)34-26)28(32)30-15-11-23(12-16-30)33-24-8-7-19-9-13-29(22-4-2-5-22)14-10-20(19)17-24/h1,3,6-8,17,22-23H,2,4-5,9-16,18H2
InChIKeyFBHWNYFVBQGDOA-UHFFFAOYSA-N
XLogP3.78
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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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
[4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-cyclohexylmethanone
CID 68509579
[4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl] N,N-diethylcarbamate
CID 89370753
3-cyclobutyl-7-[(3S)-pyrrolidin-3-yl]oxy-1,2,4,5-tetrahydro-3-benzazepine
CID 68503277
1-(4-cyclobutylpiperazin-1-yl)-2-(6-cyclopentyloxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 24751227
4-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]piperidine-1-carboxylic acid
CID 57453916
4-[1-(2,3-dihydro-1H-indene-4-carbonyl)piperidin-4-yl]oxybenzonitrile
CID 127281932
4-[(1-oxo-3H-2-benzofuran-5-yl)oxy]piperidine-1-carboxylic acid
CID 89445047
[5-(1-cyclobutylpiperidin-4-yl)oxy-1-benzofuran-2-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 68878236
5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyridine-2-carboxylic acid
CID 10246518
piperidin-1-yl-[4-[1-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]oxyphenyl]methanone
CID 42592489
[2-(1-cyclopentylpiperidin-4-yl)oxy-5-methoxyphenyl]-(4-methoxypiperidin-1-yl)methanone
CID 26407325

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidine-1-carbonyl]-3H-1-benzofuran-2-one?
The IUPAC name of 7-[4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidine-1-carbonyl]-3H-1-benzofuran-2-one (CID 71205971) is 7-[4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidine-1-carbonyl]-3H-1-benzofuran-2-one.
What is the SMILES notation for 7-[4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidine-1-carbonyl]-3H-1-benzofuran-2-one?
The canonical SMILES for 7-[4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidine-1-carbonyl]-3H-1-benzofuran-2-one is O=C1Cc2cccc(C(=O)N3CCC(Oc4ccc5c(c4)CCN(C4CCC4)CC5)CC3)c2O1.
What is the InChIKey of 7-[4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidine-1-carbonyl]-3H-1-benzofuran-2-one?
The InChIKey is FBHWNYFVBQGDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4/c31-26-18-21-3-1-6-25(27(21)34-26)28(32)30-15-11-23(12-16-30)33-24-8-7-19-9-13-29(22-4-2-5-22)14-10-20(19)17-24/h1,3,6-8,17,22-23H,2,4-5,9-16,18H2.
What are the key properties of 7-[4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidine-1-carbonyl]-3H-1-benzofuran-2-one?
7-[4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidine-1-carbonyl]-3H-1-benzofuran-2-one has a molecular weight of 460.57 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidine-1-carbonyl]-3H-1-benzofuran-2-one is sourced from PubChem (CID 71205971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).