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

C17H24N2O — CID 116656264

IUPACazepan-1-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
SMILESO=C(N1CCCCCC1)N1CCc2ccccc2CC1
InChIInChI=1S/C17H24N2O/c20-17(18-11-5-1-2-6-12-18)19-13-9-15-7-3-4-8-16(15)10-14-19/h3-4,7-8H,1-2,5-6,9-14H2
InChIKeyKMXFAUUITYSPLV-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.08
Rot. Bonds

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

azepan-1-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone (PubChem CID 116656264) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is azepan-1-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone.

Molecular Properties

Compound Nameazepan-1-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
PubChem CID116656264
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Nameazepan-1-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
SMILESO=C(N1CCCCCC1)N1CCc2ccccc2CC1
InChIInChI=1S/C17H24N2O/c20-17(18-11-5-1-2-6-12-18)19-13-9-15-7-3-4-8-16(15)10-14-19/h3-4,7-8H,1-2,5-6,9-14H2
InChIKeyKMXFAUUITYSPLV-UHFFFAOYSA-N
XLogP3.08
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 19375487
(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-1-ylmethanone
CID 78945026
2-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557696
3-(pyrrolidine-1-carbonyl)-1,2,4,5-tetrahydro-3-benzazepine-7-sulfonamide
CID 21434436
1-(pyrrolidine-1-carbonyl)piperidin-4-one
CID 59312557
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-1-ylpropan-1-one
CID 110688293
cyclohexyl-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]methanone
CID 38382766
(7-amino-2,3-dihydroindol-1-yl)-pyrrolidin-1-ylmethanone
CID 114455948
2,2-difluoro-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 103515726
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidine-1-carboximidamide;hydroiodide
CID 111098202
1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methylpiperidine-3-carboxylic acid
CID 154832968
N,N-diphenyl-4-(piperidine-1-carbonyl)piperazine-1-carboxamide
CID 991675

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone?
The IUPAC name of azepan-1-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone (CID 116656264) is azepan-1-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone.
What is the SMILES notation for azepan-1-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone?
The canonical SMILES for azepan-1-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone is O=C(N1CCCCCC1)N1CCc2ccccc2CC1.
What is the InChIKey of azepan-1-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone?
The InChIKey is KMXFAUUITYSPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c20-17(18-11-5-1-2-6-12-18)19-13-9-15-7-3-4-8-16(15)10-14-19/h3-4,7-8H,1-2,5-6,9-14H2.
What are the key properties of azepan-1-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone?
azepan-1-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone has a molecular weight of 272.39 g/mol, XLogP of 3.08, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone is sourced from PubChem (CID 116656264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).