7-iodo-1-(2-methylsulfonylethyl)-4,5-dihydro-3H-1-benzazepin-2-one

C13H16INO3S — CID 79787473

IUPAC7-iodo-1-(2-methylsulfonylethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCS(=O)(=O)CCN1C(=O)CCCc2cc(I)ccc21
InChIInChI=1S/C13H16INO3S/c1-19(17,18)8-7-15-12-6-5-11(14)9-10(12)3-2-4-13(15)16/h5-6,9H,2-4,7-8H2,1H3
InChIKeyIMFXYLAIASMVCQ-UHFFFAOYSA-N
MW393.25 g/mol
LogP2.01
Rot. Bonds3

About 7-iodo-1-(2-methylsulfonylethyl)-4,5-dihydro-3H-1-benzazepin-2-one

7-iodo-1-(2-methylsulfonylethyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 79787473) has the molecular formula C13H16INO3S and a molecular weight of 393.25 g/mol. Its IUPAC name is 7-iodo-1-(2-methylsulfonylethyl)-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name7-iodo-1-(2-methylsulfonylethyl)-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID79787473
Molecular FormulaC13H16INO3S
Molecular Weight393.25 g/mol
Exact Mass392.99
IUPAC Name7-iodo-1-(2-methylsulfonylethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCS(=O)(=O)CCN1C(=O)CCCc2cc(I)ccc21
InChIInChI=1S/C13H16INO3S/c1-19(17,18)8-7-15-12-6-5-11(14)9-10(12)3-2-4-13(15)16/h5-6,9H,2-4,7-8H2,1H3
InChIKeyIMFXYLAIASMVCQ-UHFFFAOYSA-N
XLogP2.01
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.25
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-iodo-1-(3-methylbutyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 79787133
1-hexyl-7-iodo-4,5-dihydro-3H-1-benzazepin-2-one
CID 79787898
6-iodo-1-methylsulfonyl-3,4-dihydro-2H-quinoline
CID 19785606
6-(6-iodo-2-oxo-3,4-dihydroquinolin-1-yl)hexanoic acid
CID 79784361
7-amino-1-[2-(3-methylbutoxy)ethyl]-4,5-dihydro-3H-1-benzazepin-2-one
CID 61483473
1-[(4-chlorophenyl)methyl]-6-iodo-3,4-dihydroquinolin-2-one
CID 79784832
5-iodo-1-nonyl-3H-indol-2-one
CID 79784933
7-amino-1-[2-(trifluoromethylsulfanyl)ethyl]-4,5-dihydro-3H-1-benzazepin-2-one
CID 116615836
1-[(2,5-dimethylphenyl)methyl]-6-iodo-3,4-dihydroquinolin-2-one
CID 79783150
1-[(4-fluorophenyl)methyl]-6-iodo-3,4-dihydroquinolin-2-one
CID 79785399
1-[(2,6-difluorophenyl)methyl]-6-iodo-3,4-dihydroquinolin-2-one
CID 114935100
1-ethyl-7-(1-hydroxyethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 82176086

Frequently Asked Questions

What is the IUPAC name of 7-iodo-1-(2-methylsulfonylethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of 7-iodo-1-(2-methylsulfonylethyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 79787473) is 7-iodo-1-(2-methylsulfonylethyl)-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for 7-iodo-1-(2-methylsulfonylethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for 7-iodo-1-(2-methylsulfonylethyl)-4,5-dihydro-3H-1-benzazepin-2-one is CS(=O)(=O)CCN1C(=O)CCCc2cc(I)ccc21.
What is the InChIKey of 7-iodo-1-(2-methylsulfonylethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is IMFXYLAIASMVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO3S/c1-19(17,18)8-7-15-12-6-5-11(14)9-10(12)3-2-4-13(15)16/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of 7-iodo-1-(2-methylsulfonylethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
7-iodo-1-(2-methylsulfonylethyl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 393.25 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-1-(2-methylsulfonylethyl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 79787473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).