(2-bromophenyl)-(4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-11-yl)methanone

C18H14BrNO2 — CID 56593790

IUPAC(2-bromophenyl)-(4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-11-yl)methanone
SMILESO=C(C1=CN2CCOc3cccc(c32)C1)c1ccccc1Br
InChIInChI=1S/C18H14BrNO2/c19-15-6-2-1-5-14(15)18(21)13-10-12-4-3-7-16-17(12)20(11-13)8-9-22-16/h1-7,11H,8-10H2
InChIKeyIJBVQMYDXTWZJZ-UHFFFAOYSA-N
MW356.22 g/mol
LogP3.97
Rot. Bonds2

About (2-bromophenyl)-(4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-11-yl)methanone

(2-bromophenyl)-(4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-11-yl)methanone (PubChem CID 56593790) has the molecular formula C18H14BrNO2 and a molecular weight of 356.22 g/mol. Its IUPAC name is (2-bromophenyl)-(4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-11-yl)methanone.

Molecular Properties

Compound Name(2-bromophenyl)-(4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-11-yl)methanone
PubChem CID56593790
Molecular FormulaC18H14BrNO2
Molecular Weight356.22 g/mol
Exact Mass355.02
IUPAC Name(2-bromophenyl)-(4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-11-yl)methanone
SMILESO=C(C1=CN2CCOc3cccc(c32)C1)c1ccccc1Br
InChIInChI=1S/C18H14BrNO2/c19-15-6-2-1-5-14(15)18(21)13-10-12-4-3-7-16-17(12)20(11-13)8-9-22-16/h1-7,11H,8-10H2
InChIKeyIJBVQMYDXTWZJZ-UHFFFAOYSA-N
XLogP3.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-(4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-11-yl)methanone?
The IUPAC name of (2-bromophenyl)-(4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-11-yl)methanone (CID 56593790) is (2-bromophenyl)-(4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-11-yl)methanone.
What is the SMILES notation for (2-bromophenyl)-(4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-11-yl)methanone?
The canonical SMILES for (2-bromophenyl)-(4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-11-yl)methanone is O=C(C1=CN2CCOc3cccc(c32)C1)c1ccccc1Br.
What is the InChIKey of (2-bromophenyl)-(4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-11-yl)methanone?
The InChIKey is IJBVQMYDXTWZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO2/c19-15-6-2-1-5-14(15)18(21)13-10-12-4-3-7-16-17(12)20(11-13)8-9-22-16/h1-7,11H,8-10H2.
What are the key properties of (2-bromophenyl)-(4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-11-yl)methanone?
(2-bromophenyl)-(4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-11-yl)methanone has a molecular weight of 356.22 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-(4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-11-yl)methanone is sourced from PubChem (CID 56593790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).