lithium;4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;methyl 4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoate;hydroxide

C46H31F2LiN8O5 — CID 159657592

About lithium;4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;methyl 4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoate;hydroxide

lithium;4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;methyl 4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoate;hydroxide (PubChem CID 159657592) has the molecular formula C46H31F2LiN8O5 and a molecular weight of 820.74 g/mol. Its IUPAC name is lithium;4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;methyl 4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoate;hydroxide.

Molecular Properties

• Compound Name: lithium;4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;methyl 4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoate;hydroxide
• PubChem CID: 159657592
• Molecular Formula: C46H31F2LiN8O5
• Molecular Weight: 820.74 g/mol
• Exact Mass: 820.25
• IUPAC Name: lithium;4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;methyl 4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoate;hydroxide
• SMILES: COC(=O)c1ccc(-c2c(F)cnc3c2c2cc(-c4cccnc4)ncc2n3C)cc1.O=C(O)c1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)cc1.[Li+].[OH-]
• InChI: InChI=1S/C24H17FN4O2.C22H13FN4O2.Li.H2O/c1-29-20-13-27-19(16-4-3-9-26-11-16)10-17(20)22-21(18(25)12-28-23(22)29)14-5-7-15(8-6-14)24(30)31-2;23-16-10-26-21-20(19(16)12-3-5-13(6-4-12)22(28)29)15-8-17(25-11-18(15)27-21)14-2-1-7-24-9-14;;/h3-13H,1-2H3;1-11H,(H,26,27)(H,28,29);;1H2/q;;+1;/p-1
• InChIKey: MSJICDLSIWAOPH-UHFFFAOYSA-M
• XLogP: 6.28
• TPSA: 191.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.74
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of lithium;4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;methyl 4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoate;hydroxide?

The IUPAC name of lithium;4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;methyl 4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoate;hydroxide (CID 159657592) is lithium;4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;methyl 4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoate;hydroxide.

What is the SMILES notation for lithium;4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;methyl 4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoate;hydroxide?

The canonical SMILES for lithium;4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;methyl 4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoate;hydroxide is COC(=O)c1ccc(-c2c(F)cnc3c2c2cc(-c4cccnc4)ncc2n3C)cc1.O=C(O)c1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)cc1.[Li+].[OH-].

What is the InChIKey of lithium;4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;methyl 4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoate;hydroxide?

The InChIKey is MSJICDLSIWAOPH-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H17FN4O2.C22H13FN4O2.Li.H2O/c1-29-20-13-27-19(16-4-3-9-26-11-16)10-17(20)22-21(18(25)12-28-23(22)29)14-5-7-15(8-6-14)24(30)31-2;23-16-10-26-21-20(19(16)12-3-5-13(6-4-12)22(28)29)15-8-17(25-11-18(15)27-21)14-2-1-7-24-9-14;;/h3-13H,1-2H3;1-11H,(H,26,27)(H,28,29);;1H2/q;;+1;/p-1.

What are the key properties of lithium;4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;methyl 4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoate;hydroxide?

lithium;4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;methyl 4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoate;hydroxide has a molecular weight of 820.74 g/mol, XLogP of 6.28, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;methyl 4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoate;hydroxide is sourced from PubChem (CID 159657592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).