methyl 2-oxo-2-(13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)acetate

C18H23NO6 — CID 145437829

IUPACmethyl 2-oxo-2-(13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)acetate
SMILESCOC(=O)C(=O)C1CCCCOCCOCc2ccccc2C(=O)N1
InChIInChI=1S/C18H23NO6/c1-23-18(22)16(20)15-8-4-5-9-24-10-11-25-12-13-6-2-3-7-14(13)17(21)19-15/h2-3,6-7,15H,4-5,8-12H2,1H3,(H,19,21)
InChIKeyDCHCIROWSJTQMD-UHFFFAOYSA-N
MW349.38 g/mol
LogP1.24
Rot. Bonds2

About methyl 2-oxo-2-(13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)acetate

methyl 2-oxo-2-(13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)acetate (PubChem CID 145437829) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is methyl 2-oxo-2-(13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)acetate.

Molecular Properties

Compound Namemethyl 2-oxo-2-(13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)acetate
PubChem CID145437829
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Namemethyl 2-oxo-2-(13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)acetate
SMILESCOC(=O)C(=O)C1CCCCOCCOCc2ccccc2C(=O)N1
InChIInChI=1S/C18H23NO6/c1-23-18(22)16(20)15-8-4-5-9-24-10-11-25-12-13-6-2-3-7-14(13)17(21)19-15/h2-3,6-7,15H,4-5,8-12H2,1H3,(H,19,21)
InChIKeyDCHCIROWSJTQMD-UHFFFAOYSA-N
XLogP1.24
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-2-(13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)acetate?
The IUPAC name of methyl 2-oxo-2-(13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)acetate (CID 145437829) is methyl 2-oxo-2-(13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)acetate.
What is the SMILES notation for methyl 2-oxo-2-(13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)acetate?
The canonical SMILES for methyl 2-oxo-2-(13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)acetate is COC(=O)C(=O)C1CCCCOCCOCc2ccccc2C(=O)N1.
What is the InChIKey of methyl 2-oxo-2-(13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)acetate?
The InChIKey is DCHCIROWSJTQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO6/c1-23-18(22)16(20)15-8-4-5-9-24-10-11-25-12-13-6-2-3-7-14(13)17(21)19-15/h2-3,6-7,15H,4-5,8-12H2,1H3,(H,19,21).
What are the key properties of methyl 2-oxo-2-(13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)acetate?
methyl 2-oxo-2-(13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)acetate has a molecular weight of 349.38 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-2-(13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)acetate is sourced from PubChem (CID 145437829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).