methyl 13,13-difluoro-2-oxo-12,14-dioxa-3,9-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),4,6,8,11(15),16-hexaene-7-carboxylate

C15H8F2N2O5 — CID 169024423

IUPACmethyl 13,13-difluoro-2-oxo-12,14-dioxa-3,9-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),4,6,8,11(15),16-hexaene-7-carboxylate
SMILESCOC(=O)c1cccn2c(=O)c3ccc4c(c3nc12)OC(F)(F)O4
InChIInChI=1S/C15H8F2N2O5/c1-22-14(21)8-3-2-6-19-12(8)18-10-7(13(19)20)4-5-9-11(10)24-15(16,17)23-9/h2-6H,1H3
InChIKeyGKTWNHBQVVVMQW-UHFFFAOYSA-N
MW334.23 g/mol
LogP1.96
Rot. Bonds1

About methyl 13,13-difluoro-2-oxo-12,14-dioxa-3,9-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),4,6,8,11(15),16-hexaene-7-carboxylate

methyl 13,13-difluoro-2-oxo-12,14-dioxa-3,9-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),4,6,8,11(15),16-hexaene-7-carboxylate (PubChem CID 169024423) has the molecular formula C15H8F2N2O5 and a molecular weight of 334.23 g/mol. Its IUPAC name is methyl 13,13-difluoro-2-oxo-12,14-dioxa-3,9-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),4,6,8,11(15),16-hexaene-7-carboxylate.

Molecular Properties

Compound Namemethyl 13,13-difluoro-2-oxo-12,14-dioxa-3,9-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),4,6,8,11(15),16-hexaene-7-carboxylate
PubChem CID169024423
Molecular FormulaC15H8F2N2O5
Molecular Weight334.23 g/mol
Exact Mass334.04
IUPAC Namemethyl 13,13-difluoro-2-oxo-12,14-dioxa-3,9-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),4,6,8,11(15),16-hexaene-7-carboxylate
SMILESCOC(=O)c1cccn2c(=O)c3ccc4c(c3nc12)OC(F)(F)O4
InChIInChI=1S/C15H8F2N2O5/c1-22-14(21)8-3-2-6-19-12(8)18-10-7(13(19)20)4-5-9-11(10)24-15(16,17)23-9/h2-6H,1H3
InChIKeyGKTWNHBQVVVMQW-UHFFFAOYSA-N
XLogP1.96
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.23
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze methyl 13,13-difluoro-2-oxo-12,14-dioxa-3,9-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),4,6,8,11(15),16-hexaene-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 13,13-difluoro-2-oxo-12,14-dioxa-3,9-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),4,6,8,11(15),16-hexaene-7-carboxylate?
The IUPAC name of methyl 13,13-difluoro-2-oxo-12,14-dioxa-3,9-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),4,6,8,11(15),16-hexaene-7-carboxylate (CID 169024423) is methyl 13,13-difluoro-2-oxo-12,14-dioxa-3,9-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),4,6,8,11(15),16-hexaene-7-carboxylate.
What is the SMILES notation for methyl 13,13-difluoro-2-oxo-12,14-dioxa-3,9-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),4,6,8,11(15),16-hexaene-7-carboxylate?
The canonical SMILES for methyl 13,13-difluoro-2-oxo-12,14-dioxa-3,9-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),4,6,8,11(15),16-hexaene-7-carboxylate is COC(=O)c1cccn2c(=O)c3ccc4c(c3nc12)OC(F)(F)O4.
What is the InChIKey of methyl 13,13-difluoro-2-oxo-12,14-dioxa-3,9-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),4,6,8,11(15),16-hexaene-7-carboxylate?
The InChIKey is GKTWNHBQVVVMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F2N2O5/c1-22-14(21)8-3-2-6-19-12(8)18-10-7(13(19)20)4-5-9-11(10)24-15(16,17)23-9/h2-6H,1H3.
What are the key properties of methyl 13,13-difluoro-2-oxo-12,14-dioxa-3,9-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),4,6,8,11(15),16-hexaene-7-carboxylate?
methyl 13,13-difluoro-2-oxo-12,14-dioxa-3,9-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),4,6,8,11(15),16-hexaene-7-carboxylate has a molecular weight of 334.23 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 13,13-difluoro-2-oxo-12,14-dioxa-3,9-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),4,6,8,11(15),16-hexaene-7-carboxylate is sourced from PubChem (CID 169024423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).