(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-cyclopent-3-en-1-ylmethanone

C16H18BrNO — CID 75454585

IUPAC(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-cyclopent-3-en-1-ylmethanone
SMILESO=C(C1CC=CC1)N1CCCCc2c(Br)cccc21
InChIInChI=1S/C16H18BrNO/c17-14-9-5-10-15-13(14)8-3-4-11-18(15)16(19)12-6-1-2-7-12/h1-2,5,9-10,12H,3-4,6-8,11H2
InChIKeyBGXMCWMOYXTLTK-UHFFFAOYSA-N
MW320.23 g/mol
LogP4.08
Rot. Bonds1

About (6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-cyclopent-3-en-1-ylmethanone

(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-cyclopent-3-en-1-ylmethanone (PubChem CID 75454585) has the molecular formula C16H18BrNO and a molecular weight of 320.23 g/mol. Its IUPAC name is (6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-cyclopent-3-en-1-ylmethanone.

Molecular Properties

Compound Name(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-cyclopent-3-en-1-ylmethanone
PubChem CID75454585
Molecular FormulaC16H18BrNO
Molecular Weight320.23 g/mol
Exact Mass319.06
IUPAC Name(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-cyclopent-3-en-1-ylmethanone
SMILESO=C(C1CC=CC1)N1CCCCc2c(Br)cccc21
InChIInChI=1S/C16H18BrNO/c17-14-9-5-10-15-13(14)8-3-4-11-18(15)16(19)12-6-1-2-7-12/h1-2,5,9-10,12H,3-4,6-8,11H2
InChIKeyBGXMCWMOYXTLTK-UHFFFAOYSA-N
XLogP4.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-cyclopent-3-en-1-ylmethanone with MolForge

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Related Compounds

(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(6,7-dihydro-5H-cyclopenta[c]pyridin-6-yl)methanone
CID 167990063
3-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanoic acid
CID 156507049
(5-amino-3,4-dihydro-2H-quinolin-1-yl)-cyclopentylmethanone
CID 82707476
1-(cyclopentanecarbonyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 45382581
1-(cyclohexanecarbonyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 45382534
2-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
CID 91647973
5-bromo-1-(2-chloroethenyl)-3,4-dihydro-2H-quinoline
CID 174707024
(4-bromo-2,3-dihydroindol-1-yl)-[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methanone
CID 174895884
1-(pyrrolidine-3-carbonyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 63007267
3-(3,4-dihydro-2H-quinoline-1-carbonyl)cyclobutane-1-carboxylic acid
CID 139695348
1-(piperidine-3-carbonyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 61160509
(5-amino-3,4-dihydro-2H-quinolin-1-yl)-(oxan-3-yl)methanone
CID 82705671

Frequently Asked Questions

What is the IUPAC name of (6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-cyclopent-3-en-1-ylmethanone?
The IUPAC name of (6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-cyclopent-3-en-1-ylmethanone (CID 75454585) is (6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-cyclopent-3-en-1-ylmethanone.
What is the SMILES notation for (6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-cyclopent-3-en-1-ylmethanone?
The canonical SMILES for (6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-cyclopent-3-en-1-ylmethanone is O=C(C1CC=CC1)N1CCCCc2c(Br)cccc21.
What is the InChIKey of (6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-cyclopent-3-en-1-ylmethanone?
The InChIKey is BGXMCWMOYXTLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO/c17-14-9-5-10-15-13(14)8-3-4-11-18(15)16(19)12-6-1-2-7-12/h1-2,5,9-10,12H,3-4,6-8,11H2.
What are the key properties of (6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-cyclopent-3-en-1-ylmethanone?
(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-cyclopent-3-en-1-ylmethanone has a molecular weight of 320.23 g/mol, XLogP of 4.08, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-cyclopent-3-en-1-ylmethanone is sourced from PubChem (CID 75454585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).