ethyl 10,11-difluoro-14-oxo-5-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate

C24H15F2NO4 — CID 11661700

IUPACethyl 10,11-difluoro-14-oxo-5-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate
SMILESCCOC(=O)c1cn2c3c(c(F)c(F)cc3c1=O)Oc1cc(-c3ccccc3)ccc1-2
InChIInChI=1S/C24H15F2NO4/c1-2-30-24(29)16-12-27-18-9-8-14(13-6-4-3-5-7-13)10-19(18)31-23-20(26)17(25)11-15(21(23)27)22(16)28/h3-12H,2H2,1H3
InChIKeyMCOQNZJLUHJRQP-UHFFFAOYSA-N
MW419.38 g/mol
LogP5.22
Rot. Bonds3

About ethyl 10,11-difluoro-14-oxo-5-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate

ethyl 10,11-difluoro-14-oxo-5-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate (PubChem CID 11661700) has the molecular formula C24H15F2NO4 and a molecular weight of 419.38 g/mol. Its IUPAC name is ethyl 10,11-difluoro-14-oxo-5-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate.

Molecular Properties

Compound Nameethyl 10,11-difluoro-14-oxo-5-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate
PubChem CID11661700
Molecular FormulaC24H15F2NO4
Molecular Weight419.38 g/mol
Exact Mass419.10
IUPAC Nameethyl 10,11-difluoro-14-oxo-5-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate
SMILESCCOC(=O)c1cn2c3c(c(F)c(F)cc3c1=O)Oc1cc(-c3ccccc3)ccc1-2
InChIInChI=1S/C24H15F2NO4/c1-2-30-24(29)16-12-27-18-9-8-14(13-6-4-3-5-7-13)10-19(18)31-23-20(26)17(25)11-15(21(23)27)22(16)28/h3-12H,2H2,1H3
InChIKeyMCOQNZJLUHJRQP-UHFFFAOYSA-N
XLogP5.22
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.38
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 10,11-difluoro-14-oxo-5-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 10,11-difluoro-14-oxo-5-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate?
The IUPAC name of ethyl 10,11-difluoro-14-oxo-5-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate (CID 11661700) is ethyl 10,11-difluoro-14-oxo-5-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate.
What is the SMILES notation for ethyl 10,11-difluoro-14-oxo-5-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate?
The canonical SMILES for ethyl 10,11-difluoro-14-oxo-5-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate is CCOC(=O)c1cn2c3c(c(F)c(F)cc3c1=O)Oc1cc(-c3ccccc3)ccc1-2.
What is the InChIKey of ethyl 10,11-difluoro-14-oxo-5-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate?
The InChIKey is MCOQNZJLUHJRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F2NO4/c1-2-30-24(29)16-12-27-18-9-8-14(13-6-4-3-5-7-13)10-19(18)31-23-20(26)17(25)11-15(21(23)27)22(16)28/h3-12H,2H2,1H3.
What are the key properties of ethyl 10,11-difluoro-14-oxo-5-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate?
ethyl 10,11-difluoro-14-oxo-5-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate has a molecular weight of 419.38 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10,11-difluoro-14-oxo-5-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate is sourced from PubChem (CID 11661700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).