6-bromo-10,11-dioxo-N-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-2-carboxamide

C17H12BrN3O3 — CID 10407775

IUPAC6-bromo-10,11-dioxo-N-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-2-carboxamide
SMILESO=C(Nc1ccccc1)C1Cc2cc(Br)cc3[nH]c(=O)c(=O)n1c23
InChIInChI=1S/C17H12BrN3O3/c18-10-6-9-7-13(15(22)19-11-4-2-1-3-5-11)21-14(9)12(8-10)20-16(23)17(21)24/h1-6,8,13H,7H2,(H,19,22)(H,20,23)
InChIKeyRIGJBTNFORAXLC-UHFFFAOYSA-N
MW386.21 g/mol
LogP2.19
Rot. Bonds2

About 6-bromo-10,11-dioxo-N-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-2-carboxamide

6-bromo-10,11-dioxo-N-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-2-carboxamide (PubChem CID 10407775) has the molecular formula C17H12BrN3O3 and a molecular weight of 386.21 g/mol. Its IUPAC name is 6-bromo-10,11-dioxo-N-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-2-carboxamide.

Molecular Properties

Compound Name6-bromo-10,11-dioxo-N-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-2-carboxamide
PubChem CID10407775
Molecular FormulaC17H12BrN3O3
Molecular Weight386.21 g/mol
Exact Mass385.01
IUPAC Name6-bromo-10,11-dioxo-N-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-2-carboxamide
SMILESO=C(Nc1ccccc1)C1Cc2cc(Br)cc3[nH]c(=O)c(=O)n1c23
InChIInChI=1S/C17H12BrN3O3/c18-10-6-9-7-13(15(22)19-11-4-2-1-3-5-11)21-14(9)12(8-10)20-16(23)17(21)24/h1-6,8,13H,7H2,(H,19,22)(H,20,23)
InChIKeyRIGJBTNFORAXLC-UHFFFAOYSA-N
XLogP2.19
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.21
LogP ≤ 52.19
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 6-bromo-10,11-dioxo-N-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-2-carboxamide?
The IUPAC name of 6-bromo-10,11-dioxo-N-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-2-carboxamide (CID 10407775) is 6-bromo-10,11-dioxo-N-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-2-carboxamide.
What is the SMILES notation for 6-bromo-10,11-dioxo-N-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-2-carboxamide?
The canonical SMILES for 6-bromo-10,11-dioxo-N-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-2-carboxamide is O=C(Nc1ccccc1)C1Cc2cc(Br)cc3[nH]c(=O)c(=O)n1c23.
What is the InChIKey of 6-bromo-10,11-dioxo-N-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-2-carboxamide?
The InChIKey is RIGJBTNFORAXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3O3/c18-10-6-9-7-13(15(22)19-11-4-2-1-3-5-11)21-14(9)12(8-10)20-16(23)17(21)24/h1-6,8,13H,7H2,(H,19,22)(H,20,23).
What are the key properties of 6-bromo-10,11-dioxo-N-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-2-carboxamide?
6-bromo-10,11-dioxo-N-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-2-carboxamide has a molecular weight of 386.21 g/mol, XLogP of 2.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-10,11-dioxo-N-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-2-carboxamide is sourced from PubChem (CID 10407775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).