2-azido-1-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone

C16H13ClN4O — CID 86728073

IUPAC2-azido-1-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
SMILES[N-]=[N+]=NCC(=O)N1c2ccccc2CCc2ccc(Cl)cc21
InChIInChI=1S/C16H13ClN4O/c17-13-8-7-12-6-5-11-3-1-2-4-14(11)21(15(12)9-13)16(22)10-19-20-18/h1-4,7-9H,5-6,10H2
InChIKeyILMKPYGZVMNZLH-UHFFFAOYSA-N
MW312.76 g/mol
LogP4.41
Rot. Bonds2

About 2-azido-1-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone

2-azido-1-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone (PubChem CID 86728073) has the molecular formula C16H13ClN4O and a molecular weight of 312.76 g/mol. Its IUPAC name is 2-azido-1-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone.

Molecular Properties

Compound Name2-azido-1-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
PubChem CID86728073
Molecular FormulaC16H13ClN4O
Molecular Weight312.76 g/mol
Exact Mass312.08
IUPAC Name2-azido-1-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
SMILES[N-]=[N+]=NCC(=O)N1c2ccccc2CCc2ccc(Cl)cc21
InChIInChI=1S/C16H13ClN4O/c17-13-8-7-12-6-5-11-3-1-2-4-14(11)21(15(12)9-13)16(22)10-19-20-18/h1-4,7-9H,5-6,10H2
InChIKeyILMKPYGZVMNZLH-UHFFFAOYSA-N
XLogP4.41
TPSA69.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 54.41
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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Frequently Asked Questions

What is the IUPAC name of 2-azido-1-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone?
The IUPAC name of 2-azido-1-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone (CID 86728073) is 2-azido-1-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone.
What is the SMILES notation for 2-azido-1-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone?
The canonical SMILES for 2-azido-1-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone is [N-]=[N+]=NCC(=O)N1c2ccccc2CCc2ccc(Cl)cc21.
What is the InChIKey of 2-azido-1-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone?
The InChIKey is ILMKPYGZVMNZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O/c17-13-8-7-12-6-5-11-3-1-2-4-14(11)21(15(12)9-13)16(22)10-19-20-18/h1-4,7-9H,5-6,10H2.
What are the key properties of 2-azido-1-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone?
2-azido-1-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone has a molecular weight of 312.76 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-1-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone is sourced from PubChem (CID 86728073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).