7-bromo-2,3-dioxo-N-phenyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-12-carboxamide

C18H14BrN3O3 — CID 10431084

IUPAC7-bromo-2,3-dioxo-N-phenyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-12-carboxamide
SMILESO=C(Nc1ccccc1)C1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23
InChIInChI=1S/C18H14BrN3O3/c19-11-8-10-6-7-14(16(23)20-12-4-2-1-3-5-12)22-15(10)13(9-11)21-17(24)18(22)25/h1-5,8-9,14H,6-7H2,(H,20,23)(H,21,24)
InChIKeyAEYYTIMUSGSMPI-UHFFFAOYSA-N
MW400.23 g/mol
LogP2.58
Rot. Bonds2

About 7-bromo-2,3-dioxo-N-phenyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-12-carboxamide

7-bromo-2,3-dioxo-N-phenyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-12-carboxamide (PubChem CID 10431084) has the molecular formula C18H14BrN3O3 and a molecular weight of 400.23 g/mol. Its IUPAC name is 7-bromo-2,3-dioxo-N-phenyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-12-carboxamide.

Molecular Properties

Compound Name7-bromo-2,3-dioxo-N-phenyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-12-carboxamide
PubChem CID10431084
Molecular FormulaC18H14BrN3O3
Molecular Weight400.23 g/mol
Exact Mass399.02
IUPAC Name7-bromo-2,3-dioxo-N-phenyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-12-carboxamide
SMILESO=C(Nc1ccccc1)C1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23
InChIInChI=1S/C18H14BrN3O3/c19-11-8-10-6-7-14(16(23)20-12-4-2-1-3-5-12)22-15(10)13(9-11)21-17(24)18(22)25/h1-5,8-9,14H,6-7H2,(H,20,23)(H,21,24)
InChIKeyAEYYTIMUSGSMPI-UHFFFAOYSA-N
XLogP2.58
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.23
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2,3-dioxo-N-phenyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-12-carboxamide?
The IUPAC name of 7-bromo-2,3-dioxo-N-phenyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-12-carboxamide (CID 10431084) is 7-bromo-2,3-dioxo-N-phenyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-12-carboxamide.
What is the SMILES notation for 7-bromo-2,3-dioxo-N-phenyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-12-carboxamide?
The canonical SMILES for 7-bromo-2,3-dioxo-N-phenyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-12-carboxamide is O=C(Nc1ccccc1)C1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23.
What is the InChIKey of 7-bromo-2,3-dioxo-N-phenyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-12-carboxamide?
The InChIKey is AEYYTIMUSGSMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O3/c19-11-8-10-6-7-14(16(23)20-12-4-2-1-3-5-12)22-15(10)13(9-11)21-17(24)18(22)25/h1-5,8-9,14H,6-7H2,(H,20,23)(H,21,24).
What are the key properties of 7-bromo-2,3-dioxo-N-phenyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-12-carboxamide?
7-bromo-2,3-dioxo-N-phenyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-12-carboxamide has a molecular weight of 400.23 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2,3-dioxo-N-phenyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-12-carboxamide is sourced from PubChem (CID 10431084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).