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

C21H20N4O3 — CID 86299177

IUPAC7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methoxy-11-pyridin-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
SMILESCOn1c(=O)n2c3c(c(-c4c(C)noc4C)ccc31)CCC2c1ccccn1
InChIInChI=1S/C21H20N4O3/c1-12-19(13(2)28-23-12)14-7-10-18-20-15(14)8-9-17(16-6-4-5-11-22-16)24(20)21(26)25(18)27-3/h4-7,10-11,17H,8-9H2,1-3H3
InChIKeyHGWSQOYAERODMJ-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.06
Rot. Bonds3

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

7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methoxy-11-pyridin-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one (PubChem CID 86299177) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methoxy-11-pyridin-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one.

Molecular Properties

Compound Name7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methoxy-11-pyridin-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
PubChem CID86299177
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methoxy-11-pyridin-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
SMILESCOn1c(=O)n2c3c(c(-c4c(C)noc4C)ccc31)CCC2c1ccccn1
InChIInChI=1S/C21H20N4O3/c1-12-19(13(2)28-23-12)14-7-10-18-20-15(14)8-9-17(16-6-4-5-11-22-16)24(20)21(26)25(18)27-3/h4-7,10-11,17H,8-9H2,1-3H3
InChIKeyHGWSQOYAERODMJ-UHFFFAOYSA-N
XLogP3.06
TPSA75.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methoxy-11-pyridin-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one?
The IUPAC name of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methoxy-11-pyridin-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one (CID 86299177) is 7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methoxy-11-pyridin-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one.
What is the SMILES notation for 7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methoxy-11-pyridin-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one?
The canonical SMILES for 7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methoxy-11-pyridin-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one is COn1c(=O)n2c3c(c(-c4c(C)noc4C)ccc31)CCC2c1ccccn1.
What is the InChIKey of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methoxy-11-pyridin-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one?
The InChIKey is HGWSQOYAERODMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-12-19(13(2)28-23-12)14-7-10-18-20-15(14)8-9-17(16-6-4-5-11-22-16)24(20)21(26)25(18)27-3/h4-7,10-11,17H,8-9H2,1-3H3.
What are the key properties of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methoxy-11-pyridin-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one?
7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methoxy-11-pyridin-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one has a molecular weight of 376.42 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 7 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-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one is sourced from PubChem (CID 86299177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).