8-chloro-1-(2-fluorophenyl)-2-oxido-3,4-dihydro-2-benzazepin-2-ium-5-one

C16H11ClFNO2 — CID 13094329

IUPAC8-chloro-1-(2-fluorophenyl)-2-oxido-3,4-dihydro-2-benzazepin-2-ium-5-one
SMILESO=C1CC[N+]([O-])=C(c2ccccc2F)c2cc(Cl)ccc21
InChIInChI=1S/C16H11ClFNO2/c17-10-5-6-11-13(9-10)16(19(21)8-7-15(11)20)12-3-1-2-4-14(12)18/h1-6,9H,7-8H2
InChIKeyJTVYVDXMCGQFQM-UHFFFAOYSA-N
MW303.72 g/mol
LogP3.41
Rot. Bonds1

About 8-chloro-1-(2-fluorophenyl)-2-oxido-3,4-dihydro-2-benzazepin-2-ium-5-one

8-chloro-1-(2-fluorophenyl)-2-oxido-3,4-dihydro-2-benzazepin-2-ium-5-one (PubChem CID 13094329) has the molecular formula C16H11ClFNO2 and a molecular weight of 303.72 g/mol. Its IUPAC name is 8-chloro-1-(2-fluorophenyl)-2-oxido-3,4-dihydro-2-benzazepin-2-ium-5-one.

Molecular Properties

Compound Name8-chloro-1-(2-fluorophenyl)-2-oxido-3,4-dihydro-2-benzazepin-2-ium-5-one
PubChem CID13094329
Molecular FormulaC16H11ClFNO2
Molecular Weight303.72 g/mol
Exact Mass303.05
IUPAC Name8-chloro-1-(2-fluorophenyl)-2-oxido-3,4-dihydro-2-benzazepin-2-ium-5-one
SMILESO=C1CC[N+]([O-])=C(c2ccccc2F)c2cc(Cl)ccc21
InChIInChI=1S/C16H11ClFNO2/c17-10-5-6-11-13(9-10)16(19(21)8-7-15(11)20)12-3-1-2-4-14(12)18/h1-6,9H,7-8H2
InChIKeyJTVYVDXMCGQFQM-UHFFFAOYSA-N
XLogP3.41
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.72
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-(2-fluorophenyl)-2-oxido-3,4-dihydro-2-benzazepin-2-ium-5-one?
The IUPAC name of 8-chloro-1-(2-fluorophenyl)-2-oxido-3,4-dihydro-2-benzazepin-2-ium-5-one (CID 13094329) is 8-chloro-1-(2-fluorophenyl)-2-oxido-3,4-dihydro-2-benzazepin-2-ium-5-one.
What is the SMILES notation for 8-chloro-1-(2-fluorophenyl)-2-oxido-3,4-dihydro-2-benzazepin-2-ium-5-one?
The canonical SMILES for 8-chloro-1-(2-fluorophenyl)-2-oxido-3,4-dihydro-2-benzazepin-2-ium-5-one is O=C1CC[N+]([O-])=C(c2ccccc2F)c2cc(Cl)ccc21.
What is the InChIKey of 8-chloro-1-(2-fluorophenyl)-2-oxido-3,4-dihydro-2-benzazepin-2-ium-5-one?
The InChIKey is JTVYVDXMCGQFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFNO2/c17-10-5-6-11-13(9-10)16(19(21)8-7-15(11)20)12-3-1-2-4-14(12)18/h1-6,9H,7-8H2.
What are the key properties of 8-chloro-1-(2-fluorophenyl)-2-oxido-3,4-dihydro-2-benzazepin-2-ium-5-one?
8-chloro-1-(2-fluorophenyl)-2-oxido-3,4-dihydro-2-benzazepin-2-ium-5-one has a molecular weight of 303.72 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-(2-fluorophenyl)-2-oxido-3,4-dihydro-2-benzazepin-2-ium-5-one is sourced from PubChem (CID 13094329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).