1-(2,3-dioxo-4,5-dihydro-1H-1-benzazepin-5-yl)-3-(2,3,4-tribromophenyl)urea

C17H12Br3N3O3 — CID 54141451

IUPAC1-(2,3-dioxo-4,5-dihydro-1H-1-benzazepin-5-yl)-3-(2,3,4-tribromophenyl)urea
SMILESO=C(Nc1ccc(Br)c(Br)c1Br)NC1CC(=O)C(=O)Nc2ccccc21
InChIInChI=1S/C17H12Br3N3O3/c18-9-5-6-11(15(20)14(9)19)22-17(26)23-12-7-13(24)16(25)21-10-4-2-1-3-8(10)12/h1-6,12H,7H2,(H,21,25)(H2,22,23,26)
InChIKeyOBJVGOOFYDTYNB-UHFFFAOYSA-N
MW546.01 g/mol
LogP4.75
Rot. Bonds2

About 1-(2,3-dioxo-4,5-dihydro-1H-1-benzazepin-5-yl)-3-(2,3,4-tribromophenyl)urea

1-(2,3-dioxo-4,5-dihydro-1H-1-benzazepin-5-yl)-3-(2,3,4-tribromophenyl)urea (PubChem CID 54141451) has the molecular formula C17H12Br3N3O3 and a molecular weight of 546.01 g/mol. Its IUPAC name is 1-(2,3-dioxo-4,5-dihydro-1H-1-benzazepin-5-yl)-3-(2,3,4-tribromophenyl)urea.

Molecular Properties

Compound Name1-(2,3-dioxo-4,5-dihydro-1H-1-benzazepin-5-yl)-3-(2,3,4-tribromophenyl)urea
PubChem CID54141451
Molecular FormulaC17H12Br3N3O3
Molecular Weight546.01 g/mol
Exact Mass542.84
IUPAC Name1-(2,3-dioxo-4,5-dihydro-1H-1-benzazepin-5-yl)-3-(2,3,4-tribromophenyl)urea
SMILESO=C(Nc1ccc(Br)c(Br)c1Br)NC1CC(=O)C(=O)Nc2ccccc21
InChIInChI=1S/C17H12Br3N3O3/c18-9-5-6-11(15(20)14(9)19)22-17(26)23-12-7-13(24)16(25)21-10-4-2-1-3-8(10)12/h1-6,12H,7H2,(H,21,25)(H2,22,23,26)
InChIKeyOBJVGOOFYDTYNB-UHFFFAOYSA-N
XLogP4.75
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.01
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dioxo-4,5-dihydro-1H-1-benzazepin-5-yl)-3-(2,3,4-tribromophenyl)urea?
The IUPAC name of 1-(2,3-dioxo-4,5-dihydro-1H-1-benzazepin-5-yl)-3-(2,3,4-tribromophenyl)urea (CID 54141451) is 1-(2,3-dioxo-4,5-dihydro-1H-1-benzazepin-5-yl)-3-(2,3,4-tribromophenyl)urea.
What is the SMILES notation for 1-(2,3-dioxo-4,5-dihydro-1H-1-benzazepin-5-yl)-3-(2,3,4-tribromophenyl)urea?
The canonical SMILES for 1-(2,3-dioxo-4,5-dihydro-1H-1-benzazepin-5-yl)-3-(2,3,4-tribromophenyl)urea is O=C(Nc1ccc(Br)c(Br)c1Br)NC1CC(=O)C(=O)Nc2ccccc21.
What is the InChIKey of 1-(2,3-dioxo-4,5-dihydro-1H-1-benzazepin-5-yl)-3-(2,3,4-tribromophenyl)urea?
The InChIKey is OBJVGOOFYDTYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Br3N3O3/c18-9-5-6-11(15(20)14(9)19)22-17(26)23-12-7-13(24)16(25)21-10-4-2-1-3-8(10)12/h1-6,12H,7H2,(H,21,25)(H2,22,23,26).
What are the key properties of 1-(2,3-dioxo-4,5-dihydro-1H-1-benzazepin-5-yl)-3-(2,3,4-tribromophenyl)urea?
1-(2,3-dioxo-4,5-dihydro-1H-1-benzazepin-5-yl)-3-(2,3,4-tribromophenyl)urea has a molecular weight of 546.01 g/mol, XLogP of 4.75, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dioxo-4,5-dihydro-1H-1-benzazepin-5-yl)-3-(2,3,4-tribromophenyl)urea is sourced from PubChem (CID 54141451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).