5,6,18,19-tetrafluoro-9-methyl-15-oxo-2,9,11,12-tetrazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),3,5,7,10,13,16,18-octaene-14-carboxylic acid

C18H8F4N4O3 — CID 23239237

About 5,6,18,19-tetrafluoro-9-methyl-15-oxo-2,9,11,12-tetrazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),3,5,7,10,13,16,18-octaene-14-carboxylic acid

5,6,18,19-tetrafluoro-9-methyl-15-oxo-2,9,11,12-tetrazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),3,5,7,10,13,16,18-octaene-14-carboxylic acid (PubChem CID 23239237) has the molecular formula C18H8F4N4O3 and a molecular weight of 404.28 g/mol. Its IUPAC name is 5,6,18,19-tetrafluoro-9-methyl-15-oxo-2,9,11,12-tetrazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),3,5,7,10,13,16,18-octaene-14-carboxylic acid.

Molecular Properties

• Compound Name: 5,6,18,19-tetrafluoro-9-methyl-15-oxo-2,9,11,12-tetrazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),3,5,7,10,13,16,18-octaene-14-carboxylic acid
• PubChem CID: 23239237
• Molecular Formula: C18H8F4N4O3
• Molecular Weight: 404.28 g/mol
• Exact Mass: 404.05
• IUPAC Name: 5,6,18,19-tetrafluoro-9-methyl-15-oxo-2,9,11,12-tetrazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),3,5,7,10,13,16,18-octaene-14-carboxylic acid
• SMILES: CN1C2=Nn3cc(C(=O)O)c(=O)c4cc(F)c(F)c(c43)N2c2cc(F)c(F)cc21
• InChI: InChI=1S/C18H8F4N4O3/c1-24-11-3-8(19)9(20)4-12(11)26-15-13(22)10(21)2-6-14(15)25(23-18(24)26)5-7(16(6)27)17(28)29/h2-5H,1H3,(H,28,29)
• InChIKey: RFZKNKNYLIQTRE-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 78.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.28
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5,6,18,19-tetrafluoro-9-methyl-15-oxo-2,9,11,12-tetrazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),3,5,7,10,13,16,18-octaene-14-carboxylic acid?

The IUPAC name of 5,6,18,19-tetrafluoro-9-methyl-15-oxo-2,9,11,12-tetrazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),3,5,7,10,13,16,18-octaene-14-carboxylic acid (CID 23239237) is 5,6,18,19-tetrafluoro-9-methyl-15-oxo-2,9,11,12-tetrazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),3,5,7,10,13,16,18-octaene-14-carboxylic acid.

What is the SMILES notation for 5,6,18,19-tetrafluoro-9-methyl-15-oxo-2,9,11,12-tetrazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),3,5,7,10,13,16,18-octaene-14-carboxylic acid?

The canonical SMILES for 5,6,18,19-tetrafluoro-9-methyl-15-oxo-2,9,11,12-tetrazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),3,5,7,10,13,16,18-octaene-14-carboxylic acid is CN1C2=Nn3cc(C(=O)O)c(=O)c4cc(F)c(F)c(c43)N2c2cc(F)c(F)cc21.

What is the InChIKey of 5,6,18,19-tetrafluoro-9-methyl-15-oxo-2,9,11,12-tetrazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),3,5,7,10,13,16,18-octaene-14-carboxylic acid?

The InChIKey is RFZKNKNYLIQTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8F4N4O3/c1-24-11-3-8(19)9(20)4-12(11)26-15-13(22)10(21)2-6-14(15)25(23-18(24)26)5-7(16(6)27)17(28)29/h2-5H,1H3,(H,28,29).

What are the key properties of 5,6,18,19-tetrafluoro-9-methyl-15-oxo-2,9,11,12-tetrazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),3,5,7,10,13,16,18-octaene-14-carboxylic acid?

5,6,18,19-tetrafluoro-9-methyl-15-oxo-2,9,11,12-tetrazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),3,5,7,10,13,16,18-octaene-14-carboxylic acid has a molecular weight of 404.28 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6,18,19-tetrafluoro-9-methyl-15-oxo-2,9,11,12-tetrazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),3,5,7,10,13,16,18-octaene-14-carboxylic acid is sourced from PubChem (CID 23239237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).