5-[(4-iodophenyl)methyl]benzo[b][1,4]benzoxazepin-6-one

C20H14INO2 — CID 59783881

IUPAC5-[(4-iodophenyl)methyl]benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1c2ccccc2Oc2ccccc2N1Cc1ccc(I)cc1
InChIInChI=1S/C20H14INO2/c21-15-11-9-14(10-12-15)13-22-17-6-2-4-8-19(17)24-18-7-3-1-5-16(18)20(22)23/h1-12H,13H2
InChIKeyUHIVBTCLZQWFHB-UHFFFAOYSA-N
MW427.24 g/mol
LogP5.24
Rot. Bonds2

About 5-[(4-iodophenyl)methyl]benzo[b][1,4]benzoxazepin-6-one

5-[(4-iodophenyl)methyl]benzo[b][1,4]benzoxazepin-6-one (PubChem CID 59783881) has the molecular formula C20H14INO2 and a molecular weight of 427.24 g/mol. Its IUPAC name is 5-[(4-iodophenyl)methyl]benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name5-[(4-iodophenyl)methyl]benzo[b][1,4]benzoxazepin-6-one
PubChem CID59783881
Molecular FormulaC20H14INO2
Molecular Weight427.24 g/mol
Exact Mass427.01
IUPAC Name5-[(4-iodophenyl)methyl]benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1c2ccccc2Oc2ccccc2N1Cc1ccc(I)cc1
InChIInChI=1S/C20H14INO2/c21-15-11-9-14(10-12-15)13-22-17-6-2-4-8-19(17)24-18-7-3-1-5-16(18)20(22)23/h1-12H,13H2
InChIKeyUHIVBTCLZQWFHB-UHFFFAOYSA-N
XLogP5.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.24
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-iodophenyl)methyl]benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 5-[(4-iodophenyl)methyl]benzo[b][1,4]benzoxazepin-6-one (CID 59783881) is 5-[(4-iodophenyl)methyl]benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 5-[(4-iodophenyl)methyl]benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 5-[(4-iodophenyl)methyl]benzo[b][1,4]benzoxazepin-6-one is O=C1c2ccccc2Oc2ccccc2N1Cc1ccc(I)cc1.
What is the InChIKey of 5-[(4-iodophenyl)methyl]benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is UHIVBTCLZQWFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14INO2/c21-15-11-9-14(10-12-15)13-22-17-6-2-4-8-19(17)24-18-7-3-1-5-16(18)20(22)23/h1-12H,13H2.
What are the key properties of 5-[(4-iodophenyl)methyl]benzo[b][1,4]benzoxazepin-6-one?
5-[(4-iodophenyl)methyl]benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 427.24 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-iodophenyl)methyl]benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 59783881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).