cyclohex-3-en-1-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone

C17H21NO — CID 162626054

IUPACcyclohex-3-en-1-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
SMILESO=C(C1CC=CCC1)N1CCc2ccccc2CC1
InChIInChI=1S/C17H21NO/c19-17(16-8-2-1-3-9-16)18-12-10-14-6-4-5-7-15(14)11-13-18/h1-2,4-7,16H,3,8-13H2
InChIKeyFDWGACSNVKBWLK-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.97
Rot. Bonds1

About cyclohex-3-en-1-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone

cyclohex-3-en-1-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone (PubChem CID 162626054) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is cyclohex-3-en-1-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone.

Molecular Properties

Compound Namecyclohex-3-en-1-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
PubChem CID162626054
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Namecyclohex-3-en-1-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
SMILESO=C(C1CC=CCC1)N1CCc2ccccc2CC1
InChIInChI=1S/C17H21NO/c19-17(16-8-2-1-3-9-16)18-12-10-14-6-4-5-7-15(14)11-13-18/h1-2,4-7,16H,3,8-13H2
InChIKeyFDWGACSNVKBWLK-UHFFFAOYSA-N
XLogP2.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-(2,3-dihydroindol-1-yl)methanone
CID 86847153
2-[4-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 47058306
[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 2903750
oxan-4-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 162633951
(4-aminopiperidin-1-yl)-cyclohex-3-en-1-ylmethanone
CID 43556220
cyclohexyl-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]methanone
CID 38382766
cyclohex-3-en-1-yl-(4-phenylmethoxypiperidin-1-yl)methanone
CID 86913113
[(1S)-cyclohex-3-en-1-yl]-[4-(2-methoxybenzoyl)piperazin-1-yl]methanone
CID 94096909
cyclohex-3-en-1-yl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 78850162
(4-benzylsulfonylpiperidin-1-yl)-cyclohex-3-en-1-ylmethanone
CID 121022759
cyclohex-3-en-1-yl-(4-isoquinolin-3-ylpiperidin-1-yl)methanone
CID 110221173
[4-(3-chlorophenyl)piperazin-1-yl]-cyclohex-3-en-1-ylmethanone
CID 134059602

Frequently Asked Questions

What is the IUPAC name of cyclohex-3-en-1-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone?
The IUPAC name of cyclohex-3-en-1-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone (CID 162626054) is cyclohex-3-en-1-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone.
What is the SMILES notation for cyclohex-3-en-1-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone?
The canonical SMILES for cyclohex-3-en-1-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone is O=C(C1CC=CCC1)N1CCc2ccccc2CC1.
What is the InChIKey of cyclohex-3-en-1-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone?
The InChIKey is FDWGACSNVKBWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO/c19-17(16-8-2-1-3-9-16)18-12-10-14-6-4-5-7-15(14)11-13-18/h1-2,4-7,16H,3,8-13H2.
What are the key properties of cyclohex-3-en-1-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone?
cyclohex-3-en-1-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone has a molecular weight of 255.36 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-3-en-1-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone is sourced from PubChem (CID 162626054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).