3-(2-iodoanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one

C16H15IN2O — CID 103313143

IUPAC3-(2-iodoanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CCC1Nc1ccccc1I
InChIInChI=1S/C16H15IN2O/c17-12-6-2-4-8-14(12)18-15-10-9-11-5-1-3-7-13(11)19-16(15)20/h1-8,15,18H,9-10H2,(H,19,20)
InChIKeyIEJSHHHTWFOQRO-UHFFFAOYSA-N
MW378.21 g/mol
LogP3.66
Rot. Bonds2

About 3-(2-iodoanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one

3-(2-iodoanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 103313143) has the molecular formula C16H15IN2O and a molecular weight of 378.21 g/mol. Its IUPAC name is 3-(2-iodoanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-(2-iodoanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID103313143
Molecular FormulaC16H15IN2O
Molecular Weight378.21 g/mol
Exact Mass378.02
IUPAC Name3-(2-iodoanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CCC1Nc1ccccc1I
InChIInChI=1S/C16H15IN2O/c17-12-6-2-4-8-14(12)18-15-10-9-11-5-1-3-7-13(11)19-16(15)20/h1-8,15,18H,9-10H2,(H,19,20)
InChIKeyIEJSHHHTWFOQRO-UHFFFAOYSA-N
XLogP3.66
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.21
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-bromoanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313090
3-(3-fluoro-2-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313252
3-(2-fluoro-4-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313134
3-(3,5-dichloroanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313076
3-(2-iodoanilino)pyrrolidin-2-one
CID 130703333
3-(tritylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 66971958
3-[(3-ethyl-1-methylpyrazol-4-yl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 107462778
3-(3-fluoro-4-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313107
3-(2-iodoanilino)azepan-2-one
CID 43124817
3-(piperidin-1-ylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313466
3-[(4,4-dimethylcyclohexyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313341
3-(4-fluoro-3-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313299

Frequently Asked Questions

What is the IUPAC name of 3-(2-iodoanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 3-(2-iodoanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 103313143) is 3-(2-iodoanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-(2-iodoanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-(2-iodoanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one is O=C1Nc2ccccc2CCC1Nc1ccccc1I.
What is the InChIKey of 3-(2-iodoanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is IEJSHHHTWFOQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IN2O/c17-12-6-2-4-8-14(12)18-15-10-9-11-5-1-3-7-13(11)19-16(15)20/h1-8,15,18H,9-10H2,(H,19,20).
What are the key properties of 3-(2-iodoanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-(2-iodoanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 378.21 g/mol, XLogP of 3.66, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-iodoanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 103313143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).