4-bromo-8-ethyl-13-oxa-6,8-diazatetracyclo[8.5.0.02,7.011,15]pentadeca-2(7),3,5-trien-9-one

C14H15BrN2O2 — CID 129248844

IUPAC4-bromo-8-ethyl-13-oxa-6,8-diazatetracyclo[8.5.0.02,7.011,15]pentadeca-2(7),3,5-trien-9-one
SMILESCCN1C(=O)C2C3COCC3C2c2cc(Br)cnc21
InChIInChI=1S/C14H15BrN2O2/c1-2-17-13-8(3-7(15)4-16-13)11-9-5-19-6-10(9)12(11)14(17)18/h3-4,9-12H,2,5-6H2,1H3
InChIKeyKFGJYFOEQCHGSF-UHFFFAOYSA-N
MW323.19 g/mol
LogP2.19
Rot. Bonds1

About 4-bromo-8-ethyl-13-oxa-6,8-diazatetracyclo[8.5.0.02,7.011,15]pentadeca-2(7),3,5-trien-9-one

4-bromo-8-ethyl-13-oxa-6,8-diazatetracyclo[8.5.0.02,7.011,15]pentadeca-2(7),3,5-trien-9-one (PubChem CID 129248844) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 4-bromo-8-ethyl-13-oxa-6,8-diazatetracyclo[8.5.0.02,7.011,15]pentadeca-2(7),3,5-trien-9-one.

Molecular Properties

Compound Name4-bromo-8-ethyl-13-oxa-6,8-diazatetracyclo[8.5.0.02,7.011,15]pentadeca-2(7),3,5-trien-9-one
PubChem CID129248844
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name4-bromo-8-ethyl-13-oxa-6,8-diazatetracyclo[8.5.0.02,7.011,15]pentadeca-2(7),3,5-trien-9-one
SMILESCCN1C(=O)C2C3COCC3C2c2cc(Br)cnc21
InChIInChI=1S/C14H15BrN2O2/c1-2-17-13-8(3-7(15)4-16-13)11-9-5-19-6-10(9)12(11)14(17)18/h3-4,9-12H,2,5-6H2,1H3
InChIKeyKFGJYFOEQCHGSF-UHFFFAOYSA-N
XLogP2.19
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-8-ethyl-13-oxa-6,8-diazatetracyclo[8.5.0.02,7.011,15]pentadeca-2(7),3,5-trien-9-one?
The IUPAC name of 4-bromo-8-ethyl-13-oxa-6,8-diazatetracyclo[8.5.0.02,7.011,15]pentadeca-2(7),3,5-trien-9-one (CID 129248844) is 4-bromo-8-ethyl-13-oxa-6,8-diazatetracyclo[8.5.0.02,7.011,15]pentadeca-2(7),3,5-trien-9-one.
What is the SMILES notation for 4-bromo-8-ethyl-13-oxa-6,8-diazatetracyclo[8.5.0.02,7.011,15]pentadeca-2(7),3,5-trien-9-one?
The canonical SMILES for 4-bromo-8-ethyl-13-oxa-6,8-diazatetracyclo[8.5.0.02,7.011,15]pentadeca-2(7),3,5-trien-9-one is CCN1C(=O)C2C3COCC3C2c2cc(Br)cnc21.
What is the InChIKey of 4-bromo-8-ethyl-13-oxa-6,8-diazatetracyclo[8.5.0.02,7.011,15]pentadeca-2(7),3,5-trien-9-one?
The InChIKey is KFGJYFOEQCHGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c1-2-17-13-8(3-7(15)4-16-13)11-9-5-19-6-10(9)12(11)14(17)18/h3-4,9-12H,2,5-6H2,1H3.
What are the key properties of 4-bromo-8-ethyl-13-oxa-6,8-diazatetracyclo[8.5.0.02,7.011,15]pentadeca-2(7),3,5-trien-9-one?
4-bromo-8-ethyl-13-oxa-6,8-diazatetracyclo[8.5.0.02,7.011,15]pentadeca-2(7),3,5-trien-9-one has a molecular weight of 323.19 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-8-ethyl-13-oxa-6,8-diazatetracyclo[8.5.0.02,7.011,15]pentadeca-2(7),3,5-trien-9-one is sourced from PubChem (CID 129248844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).