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

C30H31F3N6O2 — CID 149386614

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

1-[2-(4-methylpiperidin-1-yl)ethyl]-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one (PubChem CID 149386614) has the molecular formula C30H31F3N6O2 and a molecular weight of 564.61 g/mol. Its IUPAC name is 1-[2-(4-methylpiperidin-1-yl)ethyl]-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one.

Molecular Properties

• Compound Name: 1-[2-(4-methylpiperidin-1-yl)ethyl]-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one
• PubChem CID: 149386614
• Molecular Formula: C30H31F3N6O2
• Molecular Weight: 564.61 g/mol
• Exact Mass: 564.25
• IUPAC Name: 1-[2-(4-methylpiperidin-1-yl)ethyl]-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one
• SMILES: Cc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N1CCOc2cnn(CCN3CCC(C)CC3)c2C1=O
• InChI: InChI=1S/C30H31F3N6O2/c1-19-7-9-37(10-8-19)11-12-39-27-26(18-35-39)41-14-13-38(29(27)40)25-6-3-21(15-20(25)2)28-34-17-22-16-23(30(31,32)33)4-5-24(22)36-28/h3-6,15-19H,7-14H2,1-2H3
• InChIKey: YMRXILXIYBMBLA-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 76.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.61
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[2-(4-methylpiperidin-1-yl)ethyl]-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one (CID 149386614) is 1-[2-(4-methylpiperidin-1-yl)ethyl]-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one.

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

The canonical SMILES for 1-[2-(4-methylpiperidin-1-yl)ethyl]-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one is Cc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N1CCOc2cnn(CCN3CCC(C)CC3)c2C1=O.

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

The InChIKey is YMRXILXIYBMBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O2/c1-19-7-9-37(10-8-19)11-12-39-27-26(18-35-39)41-14-13-38(29(27)40)25-6-3-21(15-20(25)2)28-34-17-22-16-23(30(31,32)33)4-5-24(22)36-28/h3-6,15-19H,7-14H2,1-2H3.

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

1-[2-(4-methylpiperidin-1-yl)ethyl]-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one has a molecular weight of 564.61 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-methylpiperidin-1-yl)ethyl]-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one is sourced from PubChem (CID 149386614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).