18,19-difluoro-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

C18H10F2N4O3 — CID 15872340

About 18,19-difluoro-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

18,19-difluoro-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 15872340) has the molecular formula C18H10F2N4O3 and a molecular weight of 368.30 g/mol. Its IUPAC name is 18,19-difluoro-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: 18,19-difluoro-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: 15872340
• Molecular Formula: C18H10F2N4O3
• Molecular Weight: 368.30 g/mol
• Exact Mass: 368.07
• IUPAC Name: 18,19-difluoro-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)N2c2ccccc21
• InChI: InChI=1S/C18H10F2N4O3/c1-22-11-4-2-3-5-12(11)24-15-13(20)10(19)6-8-14(15)23(21-18(22)24)7-9(16(8)25)17(26)27/h2-7H,1H3,(H,26,27)
• InChIKey: NGFLGLOCULTLIK-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 78.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.30
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 18,19-difluoro-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 18,19-difluoro-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 15872340) is 18,19-difluoro-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 18,19-difluoro-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 18,19-difluoro-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)N2c2ccccc21.

What is the InChIKey of 18,19-difluoro-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 NGFLGLOCULTLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F2N4O3/c1-22-11-4-2-3-5-12(11)24-15-13(20)10(19)6-8-14(15)23(21-18(22)24)7-9(16(8)25)17(26)27/h2-7H,1H3,(H,26,27).

What are the key properties of 18,19-difluoro-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?

18,19-difluoro-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 368.30 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 18,19-difluoro-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 15872340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).