4,4-difluoro-3-iodo-1-methyl-3,5-dihydro-1-benzazepin-2-one

C11H10F2INO — CID 130314014

IUPAC4,4-difluoro-3-iodo-1-methyl-3,5-dihydro-1-benzazepin-2-one
SMILESCN1C(=O)C(I)C(F)(F)Cc2ccccc21
InChIInChI=1S/C11H10F2INO/c1-15-8-5-3-2-4-7(8)6-11(12,13)9(14)10(15)16/h2-5,9H,6H2,1H3
InChIKeyNICQDKZEXPYJDP-UHFFFAOYSA-N
MW337.11 g/mol
LogP2.64
Rot. Bonds

About 4,4-difluoro-3-iodo-1-methyl-3,5-dihydro-1-benzazepin-2-one

4,4-difluoro-3-iodo-1-methyl-3,5-dihydro-1-benzazepin-2-one (PubChem CID 130314014) has the molecular formula C11H10F2INO and a molecular weight of 337.11 g/mol. Its IUPAC name is 4,4-difluoro-3-iodo-1-methyl-3,5-dihydro-1-benzazepin-2-one.

Molecular Properties

Compound Name4,4-difluoro-3-iodo-1-methyl-3,5-dihydro-1-benzazepin-2-one
PubChem CID130314014
Molecular FormulaC11H10F2INO
Molecular Weight337.11 g/mol
Exact Mass336.98
IUPAC Name4,4-difluoro-3-iodo-1-methyl-3,5-dihydro-1-benzazepin-2-one
SMILESCN1C(=O)C(I)C(F)(F)Cc2ccccc21
InChIInChI=1S/C11H10F2INO/c1-15-8-5-3-2-4-7(8)6-11(12,13)9(14)10(15)16/h2-5,9H,6H2,1H3
InChIKeyNICQDKZEXPYJDP-UHFFFAOYSA-N
XLogP2.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.11
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-iodo-1-methyl-3,5-dihydro-1-benzazepin-2-one?
The IUPAC name of 4,4-difluoro-3-iodo-1-methyl-3,5-dihydro-1-benzazepin-2-one (CID 130314014) is 4,4-difluoro-3-iodo-1-methyl-3,5-dihydro-1-benzazepin-2-one.
What is the SMILES notation for 4,4-difluoro-3-iodo-1-methyl-3,5-dihydro-1-benzazepin-2-one?
The canonical SMILES for 4,4-difluoro-3-iodo-1-methyl-3,5-dihydro-1-benzazepin-2-one is CN1C(=O)C(I)C(F)(F)Cc2ccccc21.
What is the InChIKey of 4,4-difluoro-3-iodo-1-methyl-3,5-dihydro-1-benzazepin-2-one?
The InChIKey is NICQDKZEXPYJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2INO/c1-15-8-5-3-2-4-7(8)6-11(12,13)9(14)10(15)16/h2-5,9H,6H2,1H3.
What are the key properties of 4,4-difluoro-3-iodo-1-methyl-3,5-dihydro-1-benzazepin-2-one?
4,4-difluoro-3-iodo-1-methyl-3,5-dihydro-1-benzazepin-2-one has a molecular weight of 337.11 g/mol, XLogP of 2.64, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-iodo-1-methyl-3,5-dihydro-1-benzazepin-2-one is sourced from PubChem (CID 130314014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).