1-ethyl-3-(4-iodophenyl)-7-(trifluoromethyl)-5H-1-benzazepine-2,4-dione

C19H15F3INO2 — CID 158589430

IUPAC1-ethyl-3-(4-iodophenyl)-7-(trifluoromethyl)-5H-1-benzazepine-2,4-dione
SMILESCCN1C(=O)C(c2ccc(I)cc2)C(=O)Cc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C19H15F3INO2/c1-2-24-15-8-5-13(19(20,21)22)9-12(15)10-16(25)17(18(24)26)11-3-6-14(23)7-4-11/h3-9,17H,2,10H2,1H3
InChIKeyKCQIFTLTEXOUEV-UHFFFAOYSA-N
MW473.23 g/mol
LogP4.57
Rot. Bonds2

About 1-ethyl-3-(4-iodophenyl)-7-(trifluoromethyl)-5H-1-benzazepine-2,4-dione

1-ethyl-3-(4-iodophenyl)-7-(trifluoromethyl)-5H-1-benzazepine-2,4-dione (PubChem CID 158589430) has the molecular formula C19H15F3INO2 and a molecular weight of 473.23 g/mol. Its IUPAC name is 1-ethyl-3-(4-iodophenyl)-7-(trifluoromethyl)-5H-1-benzazepine-2,4-dione.

Molecular Properties

Compound Name1-ethyl-3-(4-iodophenyl)-7-(trifluoromethyl)-5H-1-benzazepine-2,4-dione
PubChem CID158589430
Molecular FormulaC19H15F3INO2
Molecular Weight473.23 g/mol
Exact Mass473.01
IUPAC Name1-ethyl-3-(4-iodophenyl)-7-(trifluoromethyl)-5H-1-benzazepine-2,4-dione
SMILESCCN1C(=O)C(c2ccc(I)cc2)C(=O)Cc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C19H15F3INO2/c1-2-24-15-8-5-13(19(20,21)22)9-12(15)10-16(25)17(18(24)26)11-3-6-14(23)7-4-11/h3-9,17H,2,10H2,1H3
InChIKeyKCQIFTLTEXOUEV-UHFFFAOYSA-N
XLogP4.57
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.23
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-iodophenyl)-7-(trifluoromethyl)-5H-1-benzazepine-2,4-dione?
The IUPAC name of 1-ethyl-3-(4-iodophenyl)-7-(trifluoromethyl)-5H-1-benzazepine-2,4-dione (CID 158589430) is 1-ethyl-3-(4-iodophenyl)-7-(trifluoromethyl)-5H-1-benzazepine-2,4-dione.
What is the SMILES notation for 1-ethyl-3-(4-iodophenyl)-7-(trifluoromethyl)-5H-1-benzazepine-2,4-dione?
The canonical SMILES for 1-ethyl-3-(4-iodophenyl)-7-(trifluoromethyl)-5H-1-benzazepine-2,4-dione is CCN1C(=O)C(c2ccc(I)cc2)C(=O)Cc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 1-ethyl-3-(4-iodophenyl)-7-(trifluoromethyl)-5H-1-benzazepine-2,4-dione?
The InChIKey is KCQIFTLTEXOUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3INO2/c1-2-24-15-8-5-13(19(20,21)22)9-12(15)10-16(25)17(18(24)26)11-3-6-14(23)7-4-11/h3-9,17H,2,10H2,1H3.
What are the key properties of 1-ethyl-3-(4-iodophenyl)-7-(trifluoromethyl)-5H-1-benzazepine-2,4-dione?
1-ethyl-3-(4-iodophenyl)-7-(trifluoromethyl)-5H-1-benzazepine-2,4-dione has a molecular weight of 473.23 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-iodophenyl)-7-(trifluoromethyl)-5H-1-benzazepine-2,4-dione is sourced from PubChem (CID 158589430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).