6-(5-fluoro-3-pyridinyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-(5-fluoro-3-pyridinyl)-10-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;6-isoquinolin-4-yl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-pyridin-3-yl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-pyridin-3-yl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one

C98H74F2N12O11S — CID 159674326

IUPAC6-(5-fluoro-3-pyridinyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-(5-fluoro-3-pyridinyl)-10-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;6-isoquinolin-4-yl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-pyridin-3-yl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-pyridin-3-yl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one
SMILESO=C1COc2cc(-c3cccnc3)cc3c2N1CC3.O=C1COc2cc(-c3cncc(F)c3)cc3c2N1CC3.O=C1COc2cc(-c3cncc4ccccc34)cc3c2N1CC3.O=C1CSc2cc(-c3cccnc3)cc3c2N1CC3.O=C1OCc2cc(-c3cncc(F)c3)cc3c2N1CC3.O=C1OCc2cc(-c3cncc4ccccc34)cc3c2N1CC3
InChIInChI=1S/2C19H14N2O2.2C15H11FN2O2.C15H12N2O2.C15H12N2OS/c22-19-21-6-5-12-7-14(8-15(11-23-19)18(12)21)17-10-20-9-13-3-1-2-4-16(13)17;22-18-11-23-17-8-14(7-12-5-6-21(18)19(12)17)16-10-20-9-13-3-1-2-4-15(13)16;16-12-4-11(6-17-7-12)10-3-9-1-2-18-14(19)8-20-13(5-10)15(9)18;16-13-5-11(6-17-7-13)10-3-9-1-2-18-14(9)12(4-10)8-20-15(18)19;2*18-14-9-19-13-7-12(11-2-1-4-16-8-11)6-10-3-5-17(14)15(10)13/h2*1-4,7-10H,5-6,11H2;2*3-7H,1-2,8H2;2*1-2,4,6-8H,3,5,9H2
InChIKeyMUKBRZWPMXJLDI-UHFFFAOYSA-N
MW1665.81 g/mol
LogP16.94
Rot. Bonds6

About 6-(5-fluoro-3-pyridinyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-(5-fluoro-3-pyridinyl)-10-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;6-isoquinolin-4-yl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-pyridin-3-yl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-pyridin-3-yl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one

6-(5-fluoro-3-pyridinyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-(5-fluoro-3-pyridinyl)-10-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;6-isoquinolin-4-yl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-pyridin-3-yl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-pyridin-3-yl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one (PubChem CID 159674326) has the molecular formula C98H74F2N12O11S and a molecular weight of 1665.81 g/mol. Its IUPAC name is 6-(5-fluoro-3-pyridinyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-(5-fluoro-3-pyridinyl)-10-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;6-isoquinolin-4-yl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-pyridin-3-yl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-pyridin-3-yl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one.

Molecular Properties

Compound Name6-(5-fluoro-3-pyridinyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-(5-fluoro-3-pyridinyl)-10-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;6-isoquinolin-4-yl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-pyridin-3-yl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-pyridin-3-yl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one
PubChem CID159674326
Molecular FormulaC98H74F2N12O11S
Molecular Weight1665.81 g/mol
Exact Mass1664.53
IUPAC Name6-(5-fluoro-3-pyridinyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-(5-fluoro-3-pyridinyl)-10-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;6-isoquinolin-4-yl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-pyridin-3-yl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-pyridin-3-yl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one
SMILESO=C1COc2cc(-c3cccnc3)cc3c2N1CC3.O=C1COc2cc(-c3cncc(F)c3)cc3c2N1CC3.O=C1COc2cc(-c3cncc4ccccc34)cc3c2N1CC3.O=C1CSc2cc(-c3cccnc3)cc3c2N1CC3.O=C1OCc2cc(-c3cncc(F)c3)cc3c2N1CC3.O=C1OCc2cc(-c3cncc4ccccc34)cc3c2N1CC3
InChIInChI=1S/2C19H14N2O2.2C15H11FN2O2.C15H12N2O2.C15H12N2OS/c22-19-21-6-5-12-7-14(8-15(11-23-19)18(12)21)17-10-20-9-13-3-1-2-4-16(13)17;22-18-11-23-17-8-14(7-12-5-6-21(18)19(12)17)16-10-20-9-13-3-1-2-4-15(13)16;16-12-4-11(6-17-7-12)10-3-9-1-2-18-14(19)8-20-13(5-10)15(9)18;16-13-5-11(6-17-7-13)10-3-9-1-2-18-14(9)12(4-10)8-20-15(18)19;2*18-14-9-19-13-7-12(11-2-1-4-16-8-11)6-10-3-5-17(14)15(10)13/h2*1-4,7-10H,5-6,11H2;2*3-7H,1-2,8H2;2*1-2,4,6-8H,3,5,9H2
InChIKeyMUKBRZWPMXJLDI-UHFFFAOYSA-N
XLogP16.94
TPSA245.35 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001665.81
LogP ≤ 516.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 6-(5-fluoro-3-pyridinyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-(5-fluoro-3-pyridinyl)-10-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;6-isoquinolin-4-yl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-pyridin-3-yl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-pyridin-3-yl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(5-fluoro-3-pyridinyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-(5-fluoro-3-pyridinyl)-10-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;6-isoquinolin-4-yl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-pyridin-3-yl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-pyridin-3-yl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one?
The IUPAC name of 6-(5-fluoro-3-pyridinyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-(5-fluoro-3-pyridinyl)-10-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;6-isoquinolin-4-yl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-pyridin-3-yl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-pyridin-3-yl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one (CID 159674326) is 6-(5-fluoro-3-pyridinyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-(5-fluoro-3-pyridinyl)-10-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;6-isoquinolin-4-yl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-pyridin-3-yl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-pyridin-3-yl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one.
What is the SMILES notation for 6-(5-fluoro-3-pyridinyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-(5-fluoro-3-pyridinyl)-10-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;6-isoquinolin-4-yl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-pyridin-3-yl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-pyridin-3-yl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one?
The canonical SMILES for 6-(5-fluoro-3-pyridinyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-(5-fluoro-3-pyridinyl)-10-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;6-isoquinolin-4-yl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-pyridin-3-yl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-pyridin-3-yl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one is O=C1COc2cc(-c3cccnc3)cc3c2N1CC3.O=C1COc2cc(-c3cncc(F)c3)cc3c2N1CC3.O=C1COc2cc(-c3cncc4ccccc34)cc3c2N1CC3.O=C1CSc2cc(-c3cccnc3)cc3c2N1CC3.O=C1OCc2cc(-c3cncc(F)c3)cc3c2N1CC3.O=C1OCc2cc(-c3cncc4ccccc34)cc3c2N1CC3.
What is the InChIKey of 6-(5-fluoro-3-pyridinyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-(5-fluoro-3-pyridinyl)-10-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;6-isoquinolin-4-yl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-pyridin-3-yl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-pyridin-3-yl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one?
The InChIKey is MUKBRZWPMXJLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H14N2O2.2C15H11FN2O2.C15H12N2O2.C15H12N2OS/c22-19-21-6-5-12-7-14(8-15(11-23-19)18(12)21)17-10-20-9-13-3-1-2-4-16(13)17;22-18-11-23-17-8-14(7-12-5-6-21(18)19(12)17)16-10-20-9-13-3-1-2-4-15(13)16;16-12-4-11(6-17-7-12)10-3-9-1-2-18-14(19)8-20-13(5-10)15(9)18;16-13-5-11(6-17-7-13)10-3-9-1-2-18-14(9)12(4-10)8-20-15(18)19;2*18-14-9-19-13-7-12(11-2-1-4-16-8-11)6-10-3-5-17(14)15(10)13/h2*1-4,7-10H,5-6,11H2;2*3-7H,1-2,8H2;2*1-2,4,6-8H,3,5,9H2.
What are the key properties of 6-(5-fluoro-3-pyridinyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-(5-fluoro-3-pyridinyl)-10-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;6-isoquinolin-4-yl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-pyridin-3-yl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-pyridin-3-yl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one?
6-(5-fluoro-3-pyridinyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-(5-fluoro-3-pyridinyl)-10-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;6-isoquinolin-4-yl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-pyridin-3-yl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-pyridin-3-yl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one has a molecular weight of 1665.81 g/mol, XLogP of 16.94, 6 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-fluoro-3-pyridinyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-(5-fluoro-3-pyridinyl)-10-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;6-isoquinolin-4-yl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-pyridin-3-yl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-pyridin-3-yl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one is sourced from PubChem (CID 159674326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).