6-isoquinolin-4-yl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one

C19H14N2O2 — CID 58255551

IUPAC6-isoquinolin-4-yl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one
SMILESO=C1COc2cc(-c3cncc4ccccc34)cc3c2N1CC3
InChIInChI=1S/C19H14N2O2/c22-18-11-23-17-8-14(7-12-5-6-21(18)19(12)17)16-10-20-9-13-3-1-2-4-15(13)16/h1-4,7-10H,5-6,11H2
InChIKeyMAAOQLVDMFRUFM-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.18
Rot. Bonds1

About 6-isoquinolin-4-yl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one

6-isoquinolin-4-yl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one (PubChem CID 58255551) has the molecular formula C19H14N2O2 and a molecular weight of 302.33 g/mol. Its IUPAC name is 6-isoquinolin-4-yl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one.

Molecular Properties

Compound Name6-isoquinolin-4-yl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one
PubChem CID58255551
Molecular FormulaC19H14N2O2
Molecular Weight302.33 g/mol
Exact Mass302.11
IUPAC Name6-isoquinolin-4-yl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one
SMILESO=C1COc2cc(-c3cncc4ccccc34)cc3c2N1CC3
InChIInChI=1S/C19H14N2O2/c22-18-11-23-17-8-14(7-12-5-6-21(18)19(12)17)16-10-20-9-13-3-1-2-4-15(13)16/h1-4,7-10H,5-6,11H2
InChIKeyMAAOQLVDMFRUFM-UHFFFAOYSA-N
XLogP3.18
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-isoquinolin-4-yl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one?
The IUPAC name of 6-isoquinolin-4-yl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one (CID 58255551) is 6-isoquinolin-4-yl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one.
What is the SMILES notation for 6-isoquinolin-4-yl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one?
The canonical SMILES for 6-isoquinolin-4-yl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one is O=C1COc2cc(-c3cncc4ccccc34)cc3c2N1CC3.
What is the InChIKey of 6-isoquinolin-4-yl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one?
The InChIKey is MAAOQLVDMFRUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O2/c22-18-11-23-17-8-14(7-12-5-6-21(18)19(12)17)16-10-20-9-13-3-1-2-4-15(13)16/h1-4,7-10H,5-6,11H2.
What are the key properties of 6-isoquinolin-4-yl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one?
6-isoquinolin-4-yl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one has a molecular weight of 302.33 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isoquinolin-4-yl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one is sourced from PubChem (CID 58255551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).