10,11-difluoro-14-oxo-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylic acid;ethyl 10,11-difluoro-14-oxo-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylate

C34H18F4N2O6S2 — CID 158317928

About 10,11-difluoro-14-oxo-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylic acid;ethyl 10,11-difluoro-14-oxo-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylate

10,11-difluoro-14-oxo-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylic acid;ethyl 10,11-difluoro-14-oxo-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylate (PubChem CID 158317928) has the molecular formula C34H18F4N2O6S2 and a molecular weight of 690.65 g/mol. Its IUPAC name is 10,11-difluoro-14-oxo-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylic acid;ethyl 10,11-difluoro-14-oxo-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylate.

Molecular Properties

• Compound Name: 10,11-difluoro-14-oxo-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylic acid;ethyl 10,11-difluoro-14-oxo-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylate
• PubChem CID: 158317928
• Molecular Formula: C34H18F4N2O6S2
• Molecular Weight: 690.65 g/mol
• Exact Mass: 690.05
• IUPAC Name: 10,11-difluoro-14-oxo-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylic acid;ethyl 10,11-difluoro-14-oxo-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylate
• SMILES: CCOC(=O)c1cn2c3c(c(F)c(F)cc3c1=O)Sc1ccccc1-2.O=C(O)c1cn2c3c(c(F)c(F)cc3c1=O)Sc1ccccc1-2
• InChI: InChI=1S/C18H11F2NO3S.C16H7F2NO3S/c1-2-24-18(23)10-8-21-12-5-3-4-6-13(12)25-17-14(20)11(19)7-9(15(17)21)16(10)22;17-9-5-7-13-15(12(9)18)23-11-4-2-1-3-10(11)19(13)6-8(14(7)20)16(21)22/h3-8H,2H2,1H3;1-6H,(H,21,22)
• InChIKey: GOMMZKGKCUNJMB-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 107.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.65
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 10,11-difluoro-14-oxo-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylic acid;ethyl 10,11-difluoro-14-oxo-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylate?

The IUPAC name of 10,11-difluoro-14-oxo-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylic acid;ethyl 10,11-difluoro-14-oxo-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylate (CID 158317928) is 10,11-difluoro-14-oxo-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylic acid;ethyl 10,11-difluoro-14-oxo-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylate.

What is the SMILES notation for 10,11-difluoro-14-oxo-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylic acid;ethyl 10,11-difluoro-14-oxo-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylate?

The canonical SMILES for 10,11-difluoro-14-oxo-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylic acid;ethyl 10,11-difluoro-14-oxo-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylate is CCOC(=O)c1cn2c3c(c(F)c(F)cc3c1=O)Sc1ccccc1-2.O=C(O)c1cn2c3c(c(F)c(F)cc3c1=O)Sc1ccccc1-2.

What is the InChIKey of 10,11-difluoro-14-oxo-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylic acid;ethyl 10,11-difluoro-14-oxo-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylate?

The InChIKey is GOMMZKGKCUNJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F2NO3S.C16H7F2NO3S/c1-2-24-18(23)10-8-21-12-5-3-4-6-13(12)25-17-14(20)11(19)7-9(15(17)21)16(10)22;17-9-5-7-13-15(12(9)18)23-11-4-2-1-3-10(11)19(13)6-8(14(7)20)16(21)22/h3-8H,2H2,1H3;1-6H,(H,21,22).

What are the key properties of 10,11-difluoro-14-oxo-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylic acid;ethyl 10,11-difluoro-14-oxo-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylate?

10,11-difluoro-14-oxo-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylic acid;ethyl 10,11-difluoro-14-oxo-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylate has a molecular weight of 690.65 g/mol, XLogP of 7.34, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 10,11-difluoro-14-oxo-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylic acid;ethyl 10,11-difluoro-14-oxo-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylate is sourced from PubChem (CID 158317928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).