9-methyl-12-(morpholine-4-carbonyl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

C17H20N2O4 — CID 3149252

IUPAC9-methyl-12-(morpholine-4-carbonyl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
SMILESCC12CC(c3ccccc3O1)C(C(=O)N1CCOCC1)C(=O)N2
InChIInChI=1S/C17H20N2O4/c1-17-10-12(11-4-2-3-5-13(11)23-17)14(15(20)18-17)16(21)19-6-8-22-9-7-19/h2-5,12,14H,6-10H2,1H3,(H,18,20)
InChIKeyDZOGEVYEXFQKMC-UHFFFAOYSA-N
MW316.36 g/mol
LogP0.87
Rot. Bonds1

About 9-methyl-12-(morpholine-4-carbonyl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

9-methyl-12-(morpholine-4-carbonyl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (PubChem CID 3149252) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 9-methyl-12-(morpholine-4-carbonyl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.

Molecular Properties

Compound Name9-methyl-12-(morpholine-4-carbonyl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
PubChem CID3149252
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name9-methyl-12-(morpholine-4-carbonyl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
SMILESCC12CC(c3ccccc3O1)C(C(=O)N1CCOCC1)C(=O)N2
InChIInChI=1S/C17H20N2O4/c1-17-10-12(11-4-2-3-5-13(11)23-17)14(15(20)18-17)16(21)19-6-8-22-9-7-19/h2-5,12,14H,6-10H2,1H3,(H,18,20)
InChIKeyDZOGEVYEXFQKMC-UHFFFAOYSA-N
XLogP0.87
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-12-(morpholine-4-carbonyl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The IUPAC name of 9-methyl-12-(morpholine-4-carbonyl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (CID 3149252) is 9-methyl-12-(morpholine-4-carbonyl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.
What is the SMILES notation for 9-methyl-12-(morpholine-4-carbonyl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The canonical SMILES for 9-methyl-12-(morpholine-4-carbonyl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is CC12CC(c3ccccc3O1)C(C(=O)N1CCOCC1)C(=O)N2.
What is the InChIKey of 9-methyl-12-(morpholine-4-carbonyl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The InChIKey is DZOGEVYEXFQKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-17-10-12(11-4-2-3-5-13(11)23-17)14(15(20)18-17)16(21)19-6-8-22-9-7-19/h2-5,12,14H,6-10H2,1H3,(H,18,20).
What are the key properties of 9-methyl-12-(morpholine-4-carbonyl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
9-methyl-12-(morpholine-4-carbonyl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one has a molecular weight of 316.36 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-12-(morpholine-4-carbonyl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is sourced from PubChem (CID 3149252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).