7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methoxy-11-pyridin-3-yl-9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-11-pyridin-3-yl-9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-one

C40H36N8O6 — CID 159386737

IUPAC7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methoxy-11-pyridin-3-yl-9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-11-pyridin-3-yl-9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-one
SMILESCOc1nn2c3c(c(-c4c(C)noc4C)ccc13)OCC2c1cccnc1.Cc1noc(C)c1-c1ccc2c(=O)n(C)n3c2c1OCC3c1cccnc1
InChIInChI=1S/2C20H18N4O3/c1-11-17(12(2)27-23-11)14-6-7-15-18-19(14)26-10-16(13-5-4-8-21-9-13)24(18)22-20(15)25-3;1-11-17(12(2)27-22-11)14-6-7-15-18-19(14)26-10-16(13-5-4-8-21-9-13)24(18)23(3)20(15)25/h2*4-9,16H,10H2,1-3H3
InChIKeyLLPAGZMPDXAJSJ-UHFFFAOYSA-N
MW724.78 g/mol
LogP6.68
Rot. Bonds5

About 7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methoxy-11-pyridin-3-yl-9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-11-pyridin-3-yl-9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-one

7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methoxy-11-pyridin-3-yl-9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-11-pyridin-3-yl-9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-one (PubChem CID 159386737) has the molecular formula C40H36N8O6 and a molecular weight of 724.78 g/mol. Its IUPAC name is 7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methoxy-11-pyridin-3-yl-9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-11-pyridin-3-yl-9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-one.

Molecular Properties

Compound Name7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methoxy-11-pyridin-3-yl-9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-11-pyridin-3-yl-9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-one
PubChem CID159386737
Molecular FormulaC40H36N8O6
Molecular Weight724.78 g/mol
Exact Mass724.28
IUPAC Name7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methoxy-11-pyridin-3-yl-9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-11-pyridin-3-yl-9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-one
SMILESCOc1nn2c3c(c(-c4c(C)noc4C)ccc13)OCC2c1cccnc1.Cc1noc(C)c1-c1ccc2c(=O)n(C)n3c2c1OCC3c1cccnc1
InChIInChI=1S/2C20H18N4O3/c1-11-17(12(2)27-23-11)14-6-7-15-18-19(14)26-10-16(13-5-4-8-21-9-13)24(18)22-20(15)25-3;1-11-17(12(2)27-22-11)14-6-7-15-18-19(14)26-10-16(13-5-4-8-21-9-13)24(18)23(3)20(15)25/h2*4-9,16H,10H2,1-3H3
InChIKeyLLPAGZMPDXAJSJ-UHFFFAOYSA-N
XLogP6.68
TPSA150.28 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.78
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methoxy-11-pyridin-3-yl-9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-11-pyridin-3-yl-9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-one with MolForge

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Related Compounds

7-(3,5-Dimethyl-1,2-oxazol-4-yl)-2-methyl-11-pyridin-3-yl-9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-one
CID 90466145
IBETx2-PEG2 (31)
CID 123131629
IBETx2-PEG1 (30)
CID 123131633
IBETx2-PEG3 (32)
CID 123131634
IBETx2-PEG4 (33)
CID 123131635
IBETx2-PEG7 (34)
CID 123131636
9-(3,5-Dimethylisoxazol-4-yl)-6-methoxy-3-phenyl-2,3-dihydro[1,4]oxazino[2,3,4-hi]indazole
CID 90465849
US9850257, Example 4
CID 90465995
US9850257, Example 5
CID 90465996
US9850257, Example 6
CID 90465997
9-(3,5-Dimethylisoxazol-4-yl)-6-methoxy-3-pyridin-2-yl-2,3-dihydro[1,4]oxazino[2,3,4-hi]indazole
CID 90465998
US9850257, Example 8
CID 90465999

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methoxy-11-pyridin-3-yl-9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-11-pyridin-3-yl-9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-one?
The IUPAC name of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methoxy-11-pyridin-3-yl-9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-11-pyridin-3-yl-9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-one (CID 159386737) is 7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methoxy-11-pyridin-3-yl-9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-11-pyridin-3-yl-9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-one.
What is the SMILES notation for 7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methoxy-11-pyridin-3-yl-9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-11-pyridin-3-yl-9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-one?
The canonical SMILES for 7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methoxy-11-pyridin-3-yl-9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-11-pyridin-3-yl-9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-one is COc1nn2c3c(c(-c4c(C)noc4C)ccc13)OCC2c1cccnc1.Cc1noc(C)c1-c1ccc2c(=O)n(C)n3c2c1OCC3c1cccnc1.
What is the InChIKey of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methoxy-11-pyridin-3-yl-9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-11-pyridin-3-yl-9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-one?
The InChIKey is LLPAGZMPDXAJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H18N4O3/c1-11-17(12(2)27-23-11)14-6-7-15-18-19(14)26-10-16(13-5-4-8-21-9-13)24(18)22-20(15)25-3;1-11-17(12(2)27-22-11)14-6-7-15-18-19(14)26-10-16(13-5-4-8-21-9-13)24(18)23(3)20(15)25/h2*4-9,16H,10H2,1-3H3.
What are the key properties of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methoxy-11-pyridin-3-yl-9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-11-pyridin-3-yl-9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-one?
7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methoxy-11-pyridin-3-yl-9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-11-pyridin-3-yl-9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-one has a molecular weight of 724.78 g/mol, XLogP of 6.68, 5 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methoxy-11-pyridin-3-yl-9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-11-pyridin-3-yl-9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-one is sourced from PubChem (CID 159386737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).