7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-propyl-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one

C25H22F3N5O2 — CID 159290133

About 7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-propyl-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one

7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-propyl-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one (PubChem CID 159290133) has the molecular formula C25H22F3N5O2 and a molecular weight of 481.48 g/mol. Its IUPAC name is 7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-propyl-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one.

Molecular Properties

• Compound Name: 7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-propyl-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one
• PubChem CID: 159290133
• Molecular Formula: C25H22F3N5O2
• Molecular Weight: 481.48 g/mol
• Exact Mass: 481.17
• IUPAC Name: 7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-propyl-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one
• SMILES: CCCn1ncc2c1C(=O)N(c1ccc(-c3ncc4cc(C(F)(F)F)ccc4n3)cc1C)CCO2
• InChI: InChI=1S/C25H22F3N5O2/c1-3-8-33-22-21(14-30-33)35-10-9-32(24(22)34)20-7-4-16(11-15(20)2)23-29-13-17-12-18(25(26,27)28)5-6-19(17)31-23/h4-7,11-14H,3,8-10H2,1-2H3
• InChIKey: KZZXETLELDVRAU-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 73.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.48
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-propyl-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one?

The IUPAC name of 7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-propyl-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one (CID 159290133) is 7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-propyl-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one.

What is the SMILES notation for 7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-propyl-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one?

The canonical SMILES for 7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-propyl-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one is CCCn1ncc2c1C(=O)N(c1ccc(-c3ncc4cc(C(F)(F)F)ccc4n3)cc1C)CCO2.

What is the InChIKey of 7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-propyl-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one?

The InChIKey is KZZXETLELDVRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O2/c1-3-8-33-22-21(14-30-33)35-10-9-32(24(22)34)20-7-4-16(11-15(20)2)23-29-13-17-12-18(25(26,27)28)5-6-19(17)31-23/h4-7,11-14H,3,8-10H2,1-2H3.

What are the key properties of 7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-propyl-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one?

7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-propyl-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one has a molecular weight of 481.48 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-propyl-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one is sourced from PubChem (CID 159290133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).