3-azido-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one

C17H16N4O — CID 166010085

IUPAC3-azido-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one
SMILES[N-]=[N+]=NCCC(=O)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C17H16N4O/c18-20-19-12-11-17(22)21-15-7-3-1-5-13(15)9-10-14-6-2-4-8-16(14)21/h1-8H,9-12H2
InChIKeyOXCKBYYGFUANIO-UHFFFAOYSA-N
MW292.34 g/mol
LogP4.15
Rot. Bonds3

About 3-azido-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one

3-azido-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one (PubChem CID 166010085) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-azido-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one.

Molecular Properties

Compound Name3-azido-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one
PubChem CID166010085
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name3-azido-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one
SMILES[N-]=[N+]=NCCC(=O)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C17H16N4O/c18-20-19-12-11-17(22)21-15-7-3-1-5-13(15)9-10-14-6-2-4-8-16(14)21/h1-8H,9-12H2
InChIKeyOXCKBYYGFUANIO-UHFFFAOYSA-N
XLogP4.15
TPSA69.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-azido-1-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
CID 86728073
3-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one
CID 606961
3-amino-1-[2,3-bis(ethenyl)-4,5-dihydro-1-benzazepin-1-yl]propan-1-one
CID 168879440
1-(3-azidopropyl)-2-methyl-3,4-dihydro-2H-quinoline
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(2R)-2-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one
CID 763093
(2S)-2-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one
CID 763090
1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-piperidin-1-ylpropan-1-one
CID 89190365
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperidin-1-ium-1-yl)ethanone
CID 4519184
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 44670239
1,4-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114
1-azido-2,3-dihydroindole
CID 54253401
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-morpholin-4-ylethanone
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Frequently Asked Questions

What is the IUPAC name of 3-azido-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one?
The IUPAC name of 3-azido-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one (CID 166010085) is 3-azido-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one.
What is the SMILES notation for 3-azido-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one?
The canonical SMILES for 3-azido-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one is [N-]=[N+]=NCCC(=O)N1c2ccccc2CCc2ccccc21.
What is the InChIKey of 3-azido-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one?
The InChIKey is OXCKBYYGFUANIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O/c18-20-19-12-11-17(22)21-15-7-3-1-5-13(15)9-10-14-6-2-4-8-16(14)21/h1-8H,9-12H2.
What are the key properties of 3-azido-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one?
3-azido-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one has a molecular weight of 292.34 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one is sourced from PubChem (CID 166010085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).