1-hexyl-7-iodo-4,5-dihydro-3H-1-benzazepin-2-one

C16H22INO — CID 79787898

IUPAC1-hexyl-7-iodo-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCCCCCCN1C(=O)CCCc2cc(I)ccc21
InChIInChI=1S/C16H22INO/c1-2-3-4-5-11-18-15-10-9-14(17)12-13(15)7-6-8-16(18)19/h9-10,12H,2-8,11H2,1H3
InChIKeyIKFWLFYTHURLRI-UHFFFAOYSA-N
MW371.26 g/mol
LogP4.54
Rot. Bonds5

About 1-hexyl-7-iodo-4,5-dihydro-3H-1-benzazepin-2-one

1-hexyl-7-iodo-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 79787898) has the molecular formula C16H22INO and a molecular weight of 371.26 g/mol. Its IUPAC name is 1-hexyl-7-iodo-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name1-hexyl-7-iodo-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID79787898
Molecular FormulaC16H22INO
Molecular Weight371.26 g/mol
Exact Mass371.07
IUPAC Name1-hexyl-7-iodo-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCCCCCCN1C(=O)CCCc2cc(I)ccc21
InChIInChI=1S/C16H22INO/c1-2-3-4-5-11-18-15-10-9-14(17)12-13(15)7-6-8-16(18)19/h9-10,12H,2-8,11H2,1H3
InChIKeyIKFWLFYTHURLRI-UHFFFAOYSA-N
XLogP4.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-7-iodo-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of 1-hexyl-7-iodo-4,5-dihydro-3H-1-benzazepin-2-one (CID 79787898) is 1-hexyl-7-iodo-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for 1-hexyl-7-iodo-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for 1-hexyl-7-iodo-4,5-dihydro-3H-1-benzazepin-2-one is CCCCCCN1C(=O)CCCc2cc(I)ccc21.
What is the InChIKey of 1-hexyl-7-iodo-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is IKFWLFYTHURLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22INO/c1-2-3-4-5-11-18-15-10-9-14(17)12-13(15)7-6-8-16(18)19/h9-10,12H,2-8,11H2,1H3.
What are the key properties of 1-hexyl-7-iodo-4,5-dihydro-3H-1-benzazepin-2-one?
1-hexyl-7-iodo-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 371.26 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-7-iodo-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 79787898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).