1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepine-3-carboxylic acid

C23H17F3N6O4 — CID 139392260

About 1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepine-3-carboxylic acid

1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepine-3-carboxylic acid (PubChem CID 139392260) has the molecular formula C23H17F3N6O4 and a molecular weight of 498.42 g/mol. Its IUPAC name is 1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepine-3-carboxylic acid
• PubChem CID: 139392260
• Molecular Formula: C23H17F3N6O4
• Molecular Weight: 498.42 g/mol
• Exact Mass: 498.13
• IUPAC Name: 1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepine-3-carboxylic acid
• SMILES: Cc1cc(-c2ncc3nc(C(F)(F)F)ccc3n2)ccc1N1CCOc2c(C(=O)O)nn(C)c2C1=O
• InChI: InChI=1S/C23H17F3N6O4/c1-11-9-12(20-27-10-14-13(29-20)4-6-16(28-14)23(24,25)26)3-5-15(11)32-7-8-36-19-17(22(34)35)30-31(2)18(19)21(32)33/h3-6,9-10H,7-8H2,1-2H3,(H,34,35)
• InChIKey: PJGUTMYHJHSVOX-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 123.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.42
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepine-3-carboxylic acid?

The IUPAC name of 1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepine-3-carboxylic acid (CID 139392260) is 1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepine-3-carboxylic acid.

What is the SMILES notation for 1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepine-3-carboxylic acid?

The canonical SMILES for 1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepine-3-carboxylic acid is Cc1cc(-c2ncc3nc(C(F)(F)F)ccc3n2)ccc1N1CCOc2c(C(=O)O)nn(C)c2C1=O.

What is the InChIKey of 1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepine-3-carboxylic acid?

The InChIKey is PJGUTMYHJHSVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N6O4/c1-11-9-12(20-27-10-14-13(29-20)4-6-16(28-14)23(24,25)26)3-5-15(11)32-7-8-36-19-17(22(34)35)30-31(2)18(19)21(32)33/h3-6,9-10H,7-8H2,1-2H3,(H,34,35).

What are the key properties of 1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepine-3-carboxylic acid?

1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepine-3-carboxylic acid has a molecular weight of 498.42 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepine-3-carboxylic acid is sourced from PubChem (CID 139392260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).