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

C15H20INO — CID 79787133

IUPAC7-iodo-1-(3-methylbutyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCC(C)CCN1C(=O)CCCc2cc(I)ccc21
InChIInChI=1S/C15H20INO/c1-11(2)8-9-17-14-7-6-13(16)10-12(14)4-3-5-15(17)18/h6-7,10-11H,3-5,8-9H2,1-2H3
InChIKeyZZZFHHDETVGPNU-UHFFFAOYSA-N
MW357.24 g/mol
LogP4.01
Rot. Bonds3

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

7-iodo-1-(3-methylbutyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 79787133) has the molecular formula C15H20INO and a molecular weight of 357.24 g/mol. Its IUPAC name is 7-iodo-1-(3-methylbutyl)-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name7-iodo-1-(3-methylbutyl)-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID79787133
Molecular FormulaC15H20INO
Molecular Weight357.24 g/mol
Exact Mass357.06
IUPAC Name7-iodo-1-(3-methylbutyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCC(C)CCN1C(=O)CCCc2cc(I)ccc21
InChIInChI=1S/C15H20INO/c1-11(2)8-9-17-14-7-6-13(16)10-12(14)4-3-5-15(17)18/h6-7,10-11H,3-5,8-9H2,1-2H3
InChIKeyZZZFHHDETVGPNU-UHFFFAOYSA-N
XLogP4.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-iodo-1-(3-methylbutyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of 7-iodo-1-(3-methylbutyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 79787133) is 7-iodo-1-(3-methylbutyl)-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for 7-iodo-1-(3-methylbutyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for 7-iodo-1-(3-methylbutyl)-4,5-dihydro-3H-1-benzazepin-2-one is CC(C)CCN1C(=O)CCCc2cc(I)ccc21.
What is the InChIKey of 7-iodo-1-(3-methylbutyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is ZZZFHHDETVGPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20INO/c1-11(2)8-9-17-14-7-6-13(16)10-12(14)4-3-5-15(17)18/h6-7,10-11H,3-5,8-9H2,1-2H3.
What are the key properties of 7-iodo-1-(3-methylbutyl)-4,5-dihydro-3H-1-benzazepin-2-one?
7-iodo-1-(3-methylbutyl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 357.24 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-1-(3-methylbutyl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 79787133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).