7-methoxy-1-methyl-5-(1,2-oxazole-5-carbonyl)-3,4,6,7-tetrahydro-1,5-benzodiazonin-2-one

C17H19N3O4 — CID 155901871

IUPAC7-methoxy-1-methyl-5-(1,2-oxazole-5-carbonyl)-3,4,6,7-tetrahydro-1,5-benzodiazonin-2-one
SMILESCOC1CN(C(=O)c2ccno2)CCC(=O)N(C)c2ccccc21
InChIInChI=1S/C17H19N3O4/c1-19-13-6-4-3-5-12(13)15(23-2)11-20(10-8-16(19)21)17(22)14-7-9-18-24-14/h3-7,9,15H,8,10-11H2,1-2H3
InChIKeyUEPQHOQBTBJBRL-UHFFFAOYSA-N
MW329.36 g/mol
LogP1.87
Rot. Bonds2

About 7-methoxy-1-methyl-5-(1,2-oxazole-5-carbonyl)-3,4,6,7-tetrahydro-1,5-benzodiazonin-2-one

7-methoxy-1-methyl-5-(1,2-oxazole-5-carbonyl)-3,4,6,7-tetrahydro-1,5-benzodiazonin-2-one (PubChem CID 155901871) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 7-methoxy-1-methyl-5-(1,2-oxazole-5-carbonyl)-3,4,6,7-tetrahydro-1,5-benzodiazonin-2-one.

Molecular Properties

Compound Name7-methoxy-1-methyl-5-(1,2-oxazole-5-carbonyl)-3,4,6,7-tetrahydro-1,5-benzodiazonin-2-one
PubChem CID155901871
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name7-methoxy-1-methyl-5-(1,2-oxazole-5-carbonyl)-3,4,6,7-tetrahydro-1,5-benzodiazonin-2-one
SMILESCOC1CN(C(=O)c2ccno2)CCC(=O)N(C)c2ccccc21
InChIInChI=1S/C17H19N3O4/c1-19-13-6-4-3-5-12(13)15(23-2)11-20(10-8-16(19)21)17(22)14-7-9-18-24-14/h3-7,9,15H,8,10-11H2,1-2H3
InChIKeyUEPQHOQBTBJBRL-UHFFFAOYSA-N
XLogP1.87
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1-methyl-5-(1,2-oxazole-5-carbonyl)-3,4,6,7-tetrahydro-1,5-benzodiazonin-2-one?
The IUPAC name of 7-methoxy-1-methyl-5-(1,2-oxazole-5-carbonyl)-3,4,6,7-tetrahydro-1,5-benzodiazonin-2-one (CID 155901871) is 7-methoxy-1-methyl-5-(1,2-oxazole-5-carbonyl)-3,4,6,7-tetrahydro-1,5-benzodiazonin-2-one.
What is the SMILES notation for 7-methoxy-1-methyl-5-(1,2-oxazole-5-carbonyl)-3,4,6,7-tetrahydro-1,5-benzodiazonin-2-one?
The canonical SMILES for 7-methoxy-1-methyl-5-(1,2-oxazole-5-carbonyl)-3,4,6,7-tetrahydro-1,5-benzodiazonin-2-one is COC1CN(C(=O)c2ccno2)CCC(=O)N(C)c2ccccc21.
What is the InChIKey of 7-methoxy-1-methyl-5-(1,2-oxazole-5-carbonyl)-3,4,6,7-tetrahydro-1,5-benzodiazonin-2-one?
The InChIKey is UEPQHOQBTBJBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-19-13-6-4-3-5-12(13)15(23-2)11-20(10-8-16(19)21)17(22)14-7-9-18-24-14/h3-7,9,15H,8,10-11H2,1-2H3.
What are the key properties of 7-methoxy-1-methyl-5-(1,2-oxazole-5-carbonyl)-3,4,6,7-tetrahydro-1,5-benzodiazonin-2-one?
7-methoxy-1-methyl-5-(1,2-oxazole-5-carbonyl)-3,4,6,7-tetrahydro-1,5-benzodiazonin-2-one has a molecular weight of 329.36 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1-methyl-5-(1,2-oxazole-5-carbonyl)-3,4,6,7-tetrahydro-1,5-benzodiazonin-2-one is sourced from PubChem (CID 155901871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).