ethyl 4-cyano-10,11-difluoro-14-oxo-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 4-cyano-11-fluoro-14-oxo-10-(4-propan-2-ylpiperazin-1-yl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate

C45H35F3N6O8 — CID 160802080

About ethyl 4-cyano-10,11-difluoro-14-oxo-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 4-cyano-11-fluoro-14-oxo-10-(4-propan-2-ylpiperazin-1-yl)-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 4-cyano-10,11-difluoro-14-oxo-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 4-cyano-11-fluoro-14-oxo-10-(4-propan-2-ylpiperazin-1-yl)-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 160802080) has the molecular formula C45H35F3N6O8 and a molecular weight of 844.80 g/mol. Its IUPAC name is ethyl 4-cyano-10,11-difluoro-14-oxo-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 4-cyano-11-fluoro-14-oxo-10-(4-propan-2-ylpiperazin-1-yl)-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 Name: ethyl 4-cyano-10,11-difluoro-14-oxo-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 4-cyano-11-fluoro-14-oxo-10-(4-propan-2-ylpiperazin-1-yl)-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: 160802080
• Molecular Formula: C45H35F3N6O8
• Molecular Weight: 844.80 g/mol
• Exact Mass: 844.25
• IUPAC Name: ethyl 4-cyano-10,11-difluoro-14-oxo-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 4-cyano-11-fluoro-14-oxo-10-(4-propan-2-ylpiperazin-1-yl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate
• SMILES: CCOC(=O)c1cn2c3c(c(F)c(F)cc3c1=O)Oc1ccc(C#N)cc1-2.CCOC(=O)c1cn2c3c(c(N4CCN(C(C)C)CC4)c(F)cc3c1=O)Oc1ccc(C#N)cc1-2
• InChI: InChI=1S/C26H25FN4O4.C19H10F2N2O4/c1-4-34-26(33)18-14-31-20-11-16(13-28)5-6-21(20)35-25-22(31)17(24(18)32)12-19(27)23(25)30-9-7-29(8-10-30)15(2)3;1-2-26-19(25)11-8-23-13-5-9(7-22)3-4-14(13)27-18-15(21)12(20)6-10(16(18)23)17(11)24/h5-6,11-12,14-15H,4,7-10H2,1-3H3;3-6,8H,2H2,1H3
• InChIKey: SDEZZRRATQWDEC-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 169.12 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.80
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-10,11-difluoro-14-oxo-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 4-cyano-11-fluoro-14-oxo-10-(4-propan-2-ylpiperazin-1-yl)-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 4-cyano-10,11-difluoro-14-oxo-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 4-cyano-11-fluoro-14-oxo-10-(4-propan-2-ylpiperazin-1-yl)-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 160802080) is ethyl 4-cyano-10,11-difluoro-14-oxo-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 4-cyano-11-fluoro-14-oxo-10-(4-propan-2-ylpiperazin-1-yl)-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 4-cyano-10,11-difluoro-14-oxo-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 4-cyano-11-fluoro-14-oxo-10-(4-propan-2-ylpiperazin-1-yl)-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 4-cyano-10,11-difluoro-14-oxo-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 4-cyano-11-fluoro-14-oxo-10-(4-propan-2-ylpiperazin-1-yl)-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)Oc1ccc(C#N)cc1-2.CCOC(=O)c1cn2c3c(c(N4CCN(C(C)C)CC4)c(F)cc3c1=O)Oc1ccc(C#N)cc1-2.

What is the InChIKey of ethyl 4-cyano-10,11-difluoro-14-oxo-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 4-cyano-11-fluoro-14-oxo-10-(4-propan-2-ylpiperazin-1-yl)-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 SDEZZRRATQWDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O4.C19H10F2N2O4/c1-4-34-26(33)18-14-31-20-11-16(13-28)5-6-21(20)35-25-22(31)17(24(18)32)12-19(27)23(25)30-9-7-29(8-10-30)15(2)3;1-2-26-19(25)11-8-23-13-5-9(7-22)3-4-14(13)27-18-15(21)12(20)6-10(16(18)23)17(11)24/h5-6,11-12,14-15H,4,7-10H2,1-3H3;3-6,8H,2H2,1H3.

What are the key properties of ethyl 4-cyano-10,11-difluoro-14-oxo-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 4-cyano-11-fluoro-14-oxo-10-(4-propan-2-ylpiperazin-1-yl)-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 4-cyano-10,11-difluoro-14-oxo-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 4-cyano-11-fluoro-14-oxo-10-(4-propan-2-ylpiperazin-1-yl)-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 844.80 g/mol, XLogP of 7.24, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-cyano-10,11-difluoro-14-oxo-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 4-cyano-11-fluoro-14-oxo-10-(4-propan-2-ylpiperazin-1-yl)-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 160802080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).