7-chloro-5-(2-fluorophenyl)-2-oxido-2,3-dihydro-1H-2-benzazepin-2-ium

C16H13ClFNO — CID 88740065

IUPAC7-chloro-5-(2-fluorophenyl)-2-oxido-2,3-dihydro-1H-2-benzazepin-2-ium
SMILES[O-][NH+]1CC=C(c2ccccc2F)c2cc(Cl)ccc2C1
InChIInChI=1S/C16H13ClFNO/c17-12-6-5-11-10-19(20)8-7-13(15(11)9-12)14-3-1-2-4-16(14)18/h1-7,9,19H,8,10H2
InChIKeyOFTAEAQLTPXPGR-UHFFFAOYSA-N
MW289.74 g/mol
LogP2.81
Rot. Bonds1

About 7-chloro-5-(2-fluorophenyl)-2-oxido-2,3-dihydro-1H-2-benzazepin-2-ium

7-chloro-5-(2-fluorophenyl)-2-oxido-2,3-dihydro-1H-2-benzazepin-2-ium (PubChem CID 88740065) has the molecular formula C16H13ClFNO and a molecular weight of 289.74 g/mol. Its IUPAC name is 7-chloro-5-(2-fluorophenyl)-2-oxido-2,3-dihydro-1H-2-benzazepin-2-ium.

Molecular Properties

Compound Name7-chloro-5-(2-fluorophenyl)-2-oxido-2,3-dihydro-1H-2-benzazepin-2-ium
PubChem CID88740065
Molecular FormulaC16H13ClFNO
Molecular Weight289.74 g/mol
Exact Mass289.07
IUPAC Name7-chloro-5-(2-fluorophenyl)-2-oxido-2,3-dihydro-1H-2-benzazepin-2-ium
SMILES[O-][NH+]1CC=C(c2ccccc2F)c2cc(Cl)ccc2C1
InChIInChI=1S/C16H13ClFNO/c17-12-6-5-11-10-19(20)8-7-13(15(11)9-12)14-3-1-2-4-16(14)18/h1-7,9,19H,8,10H2
InChIKeyOFTAEAQLTPXPGR-UHFFFAOYSA-N
XLogP2.81
TPSA27.50 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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[8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1]benzazepin-1-yl]methanol
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CID 118818793
8-chloro-6-(2-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][2]benzazepine
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8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,2-a][1]benzazepine-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(2-fluorophenyl)-2-oxido-2,3-dihydro-1H-2-benzazepin-2-ium?
The IUPAC name of 7-chloro-5-(2-fluorophenyl)-2-oxido-2,3-dihydro-1H-2-benzazepin-2-ium (CID 88740065) is 7-chloro-5-(2-fluorophenyl)-2-oxido-2,3-dihydro-1H-2-benzazepin-2-ium.
What is the SMILES notation for 7-chloro-5-(2-fluorophenyl)-2-oxido-2,3-dihydro-1H-2-benzazepin-2-ium?
The canonical SMILES for 7-chloro-5-(2-fluorophenyl)-2-oxido-2,3-dihydro-1H-2-benzazepin-2-ium is [O-][NH+]1CC=C(c2ccccc2F)c2cc(Cl)ccc2C1.
What is the InChIKey of 7-chloro-5-(2-fluorophenyl)-2-oxido-2,3-dihydro-1H-2-benzazepin-2-ium?
The InChIKey is OFTAEAQLTPXPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO/c17-12-6-5-11-10-19(20)8-7-13(15(11)9-12)14-3-1-2-4-16(14)18/h1-7,9,19H,8,10H2.
What are the key properties of 7-chloro-5-(2-fluorophenyl)-2-oxido-2,3-dihydro-1H-2-benzazepin-2-ium?
7-chloro-5-(2-fluorophenyl)-2-oxido-2,3-dihydro-1H-2-benzazepin-2-ium has a molecular weight of 289.74 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(2-fluorophenyl)-2-oxido-2,3-dihydro-1H-2-benzazepin-2-ium is sourced from PubChem (CID 88740065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).