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

C23H17F3N6O3 — CID 139396758

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

1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[5,4-f][1,4]oxazepine-3-carbaldehyde (PubChem CID 139396758) has the molecular formula C23H17F3N6O3 and a molecular weight of 482.42 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[5,4-f][1,4]oxazepine-3-carbaldehyde.

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[5,4-f][1,4]oxazepine-3-carbaldehyde
• PubChem CID: 139396758
• Molecular Formula: C23H17F3N6O3
• Molecular Weight: 482.42 g/mol
• Exact Mass: 482.13
• IUPAC Name: 1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[5,4-f][1,4]oxazepine-3-carbaldehyde
• SMILES: Cc1cc(-c2ncc3nc(C(F)(F)F)ccc3n2)ccc1N1CCOc2c(C=O)nn(C)c2C1=O
• InChI: InChI=1S/C23H17F3N6O3/c1-12-9-13(21-27-10-15-14(29-21)4-6-18(28-15)23(24,25)26)3-5-17(12)32-7-8-35-20-16(11-33)30-31(2)19(20)22(32)34/h3-6,9-11H,7-8H2,1-2H3
• InChIKey: ZKAWJRQDVMWTHG-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 103.10 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.42
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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[5,4-f][1,4]oxazepine-3-carbaldehyde?

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[5,4-f][1,4]oxazepine-3-carbaldehyde (CID 139396758) is 1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[5,4-f][1,4]oxazepine-3-carbaldehyde.

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[5,4-f][1,4]oxazepine-3-carbaldehyde?

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[5,4-f][1,4]oxazepine-3-carbaldehyde is Cc1cc(-c2ncc3nc(C(F)(F)F)ccc3n2)ccc1N1CCOc2c(C=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[5,4-f][1,4]oxazepine-3-carbaldehyde?

The InChIKey is ZKAWJRQDVMWTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N6O3/c1-12-9-13(21-27-10-15-14(29-21)4-6-18(28-15)23(24,25)26)3-5-17(12)32-7-8-35-20-16(11-33)30-31(2)19(20)22(32)34/h3-6,9-11H,7-8H2,1-2H3.

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[5,4-f][1,4]oxazepine-3-carbaldehyde?

1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[5,4-f][1,4]oxazepine-3-carbaldehyde has a molecular weight of 482.42 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 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[5,4-f][1,4]oxazepine-3-carbaldehyde is sourced from PubChem (CID 139396758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).