11-bromo-4-phenyl-2-oxa-3-azatricyclo[8.3.0.01,5]trideca-3,7,9,11-tetraene-6,13-dione

C17H10BrNO3 — CID 15482882

IUPAC11-bromo-4-phenyl-2-oxa-3-azatricyclo[8.3.0.01,5]trideca-3,7,9,11-tetraene-6,13-dione
SMILESO=C1C=CC=C2C(Br)=CC(=O)C23ON=C(c2ccccc2)C13
InChIInChI=1S/C17H10BrNO3/c18-12-9-14(21)17-11(12)7-4-8-13(20)15(17)16(19-22-17)10-5-2-1-3-6-10/h1-9,15H
InChIKeyQVKSVMYBSNRDKL-UHFFFAOYSA-N
MW356.18 g/mol
LogP2.70
Rot. Bonds1

About 11-bromo-4-phenyl-2-oxa-3-azatricyclo[8.3.0.01,5]trideca-3,7,9,11-tetraene-6,13-dione

11-bromo-4-phenyl-2-oxa-3-azatricyclo[8.3.0.01,5]trideca-3,7,9,11-tetraene-6,13-dione (PubChem CID 15482882) has the molecular formula C17H10BrNO3 and a molecular weight of 356.18 g/mol. Its IUPAC name is 11-bromo-4-phenyl-2-oxa-3-azatricyclo[8.3.0.01,5]trideca-3,7,9,11-tetraene-6,13-dione.

Molecular Properties

Compound Name11-bromo-4-phenyl-2-oxa-3-azatricyclo[8.3.0.01,5]trideca-3,7,9,11-tetraene-6,13-dione
PubChem CID15482882
Molecular FormulaC17H10BrNO3
Molecular Weight356.18 g/mol
Exact Mass354.98
IUPAC Name11-bromo-4-phenyl-2-oxa-3-azatricyclo[8.3.0.01,5]trideca-3,7,9,11-tetraene-6,13-dione
SMILESO=C1C=CC=C2C(Br)=CC(=O)C23ON=C(c2ccccc2)C13
InChIInChI=1S/C17H10BrNO3/c18-12-9-14(21)17-11(12)7-4-8-13(20)15(17)16(19-22-17)10-5-2-1-3-6-10/h1-9,15H
InChIKeyQVKSVMYBSNRDKL-UHFFFAOYSA-N
XLogP2.70
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,5S,7R,11R)-14-bromo-4,8-diphenyl-2,10-dioxa-3,9-diazatetracyclo[11.3.0.01,5.07,11]hexadeca-3,8,12,14-tetraene-6,16-dione
CID 15482883
5,7a-ditert-butyl-3-phenyl-3aH-1,2-benzoxazole-4,7-dione
CID 13425958
3-(4-bromophenyl)-5,7a-ditert-butyl-3aH-1,2-benzoxazole-4,7-dione
CID 13425960

Frequently Asked Questions

What is the IUPAC name of 11-bromo-4-phenyl-2-oxa-3-azatricyclo[8.3.0.01,5]trideca-3,7,9,11-tetraene-6,13-dione?
The IUPAC name of 11-bromo-4-phenyl-2-oxa-3-azatricyclo[8.3.0.01,5]trideca-3,7,9,11-tetraene-6,13-dione (CID 15482882) is 11-bromo-4-phenyl-2-oxa-3-azatricyclo[8.3.0.01,5]trideca-3,7,9,11-tetraene-6,13-dione.
What is the SMILES notation for 11-bromo-4-phenyl-2-oxa-3-azatricyclo[8.3.0.01,5]trideca-3,7,9,11-tetraene-6,13-dione?
The canonical SMILES for 11-bromo-4-phenyl-2-oxa-3-azatricyclo[8.3.0.01,5]trideca-3,7,9,11-tetraene-6,13-dione is O=C1C=CC=C2C(Br)=CC(=O)C23ON=C(c2ccccc2)C13.
What is the InChIKey of 11-bromo-4-phenyl-2-oxa-3-azatricyclo[8.3.0.01,5]trideca-3,7,9,11-tetraene-6,13-dione?
The InChIKey is QVKSVMYBSNRDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrNO3/c18-12-9-14(21)17-11(12)7-4-8-13(20)15(17)16(19-22-17)10-5-2-1-3-6-10/h1-9,15H.
What are the key properties of 11-bromo-4-phenyl-2-oxa-3-azatricyclo[8.3.0.01,5]trideca-3,7,9,11-tetraene-6,13-dione?
11-bromo-4-phenyl-2-oxa-3-azatricyclo[8.3.0.01,5]trideca-3,7,9,11-tetraene-6,13-dione has a molecular weight of 356.18 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-bromo-4-phenyl-2-oxa-3-azatricyclo[8.3.0.01,5]trideca-3,7,9,11-tetraene-6,13-dione is sourced from PubChem (CID 15482882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).