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

C17H14ClN3O3 — CID 57123751

IUPAC1-(3-chlorophenyl)-3-(2,3-dioxo-4,5-dihydro-1H-1-benzazepin-5-yl)urea
SMILESO=C(Nc1cccc(Cl)c1)NC1CC(=O)C(=O)Nc2ccccc21
InChIInChI=1S/C17H14ClN3O3/c18-10-4-3-5-11(8-10)19-17(24)21-14-9-15(22)16(23)20-13-7-2-1-6-12(13)14/h1-8,14H,9H2,(H,20,23)(H2,19,21,24)
InChIKeyQQXTYKBETWCFBZ-UHFFFAOYSA-N
MW343.77 g/mol
LogP3.11
Rot. Bonds2

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

1-(3-chlorophenyl)-3-(2,3-dioxo-4,5-dihydro-1H-1-benzazepin-5-yl)urea (PubChem CID 57123751) has the molecular formula C17H14ClN3O3 and a molecular weight of 343.77 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(2,3-dioxo-4,5-dihydro-1H-1-benzazepin-5-yl)urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(2,3-dioxo-4,5-dihydro-1H-1-benzazepin-5-yl)urea
PubChem CID57123751
Molecular FormulaC17H14ClN3O3
Molecular Weight343.77 g/mol
Exact Mass343.07
IUPAC Name1-(3-chlorophenyl)-3-(2,3-dioxo-4,5-dihydro-1H-1-benzazepin-5-yl)urea
SMILESO=C(Nc1cccc(Cl)c1)NC1CC(=O)C(=O)Nc2ccccc21
InChIInChI=1S/C17H14ClN3O3/c18-10-4-3-5-11(8-10)19-17(24)21-14-9-15(22)16(23)20-13-7-2-1-6-12(13)14/h1-8,14H,9H2,(H,20,23)(H2,19,21,24)
InChIKeyQQXTYKBETWCFBZ-UHFFFAOYSA-N
XLogP3.11
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(2,3-dioxo-4,5-dihydro-1H-1-benzazepin-5-yl)urea?
The IUPAC name of 1-(3-chlorophenyl)-3-(2,3-dioxo-4,5-dihydro-1H-1-benzazepin-5-yl)urea (CID 57123751) is 1-(3-chlorophenyl)-3-(2,3-dioxo-4,5-dihydro-1H-1-benzazepin-5-yl)urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(2,3-dioxo-4,5-dihydro-1H-1-benzazepin-5-yl)urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-(2,3-dioxo-4,5-dihydro-1H-1-benzazepin-5-yl)urea is O=C(Nc1cccc(Cl)c1)NC1CC(=O)C(=O)Nc2ccccc21.
What is the InChIKey of 1-(3-chlorophenyl)-3-(2,3-dioxo-4,5-dihydro-1H-1-benzazepin-5-yl)urea?
The InChIKey is QQXTYKBETWCFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O3/c18-10-4-3-5-11(8-10)19-17(24)21-14-9-15(22)16(23)20-13-7-2-1-6-12(13)14/h1-8,14H,9H2,(H,20,23)(H2,19,21,24).
What are the key properties of 1-(3-chlorophenyl)-3-(2,3-dioxo-4,5-dihydro-1H-1-benzazepin-5-yl)urea?
1-(3-chlorophenyl)-3-(2,3-dioxo-4,5-dihydro-1H-1-benzazepin-5-yl)urea has a molecular weight of 343.77 g/mol, XLogP of 3.11, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(2,3-dioxo-4,5-dihydro-1H-1-benzazepin-5-yl)urea is sourced from PubChem (CID 57123751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).