14,15-difluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid;ethyl 14,15-difluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylate

C42H22F4N2O8 — CID 159165421

About 14,15-difluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid;ethyl 14,15-difluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylate

14,15-difluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid;ethyl 14,15-difluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylate (PubChem CID 159165421) has the molecular formula C42H22F4N2O8 and a molecular weight of 758.64 g/mol. Its IUPAC name is 14,15-difluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid;ethyl 14,15-difluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylate.

Molecular Properties

• Compound Name: 14,15-difluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid;ethyl 14,15-difluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylate
• PubChem CID: 159165421
• Molecular Formula: C42H22F4N2O8
• Molecular Weight: 758.64 g/mol
• Exact Mass: 758.13
• IUPAC Name: 14,15-difluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid;ethyl 14,15-difluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylate
• SMILES: CCOC(=O)c1cn2c3c(c(F)c(F)cc3c1=O)Oc1c-2ccc2ccccc12.O=C(O)c1cn2c3c(c(F)c(F)cc3c1=O)Oc1c-2ccc2ccccc12
• InChI: InChI=1S/C22H13F2NO4.C20H9F2NO4/c1-2-28-22(27)14-10-25-16-8-7-11-5-3-4-6-12(11)20(16)29-21-17(24)15(23)9-13(18(21)25)19(14)26;21-13-7-11-16-19(15(13)22)27-18-10-4-2-1-3-9(10)5-6-14(18)23(16)8-12(17(11)24)20(25)26/h3-10H,2H2,1H3;1-8H,(H,25,26)
• InChIKey: KKZSSUIXBDWJRU-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 126.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.64
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 14,15-difluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid;ethyl 14,15-difluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylate?

The IUPAC name of 14,15-difluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid;ethyl 14,15-difluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylate (CID 159165421) is 14,15-difluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid;ethyl 14,15-difluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylate.

What is the SMILES notation for 14,15-difluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid;ethyl 14,15-difluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylate?

The canonical SMILES for 14,15-difluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid;ethyl 14,15-difluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylate is CCOC(=O)c1cn2c3c(c(F)c(F)cc3c1=O)Oc1c-2ccc2ccccc12.O=C(O)c1cn2c3c(c(F)c(F)cc3c1=O)Oc1c-2ccc2ccccc12.

What is the InChIKey of 14,15-difluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid;ethyl 14,15-difluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylate?

The InChIKey is KKZSSUIXBDWJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F2NO4.C20H9F2NO4/c1-2-28-22(27)14-10-25-16-8-7-11-5-3-4-6-12(11)20(16)29-21-17(24)15(23)9-13(18(21)25)19(14)26;21-13-7-11-16-19(15(13)22)27-18-10-4-2-1-3-9(10)5-6-14(18)23(16)8-12(17(11)24)20(25)26/h3-10H,2H2,1H3;1-8H,(H,25,26).

What are the key properties of 14,15-difluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid;ethyl 14,15-difluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylate?

14,15-difluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid;ethyl 14,15-difluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylate has a molecular weight of 758.64 g/mol, XLogP of 8.93, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 14,15-difluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid;ethyl 14,15-difluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylate is sourced from PubChem (CID 159165421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).