7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(2H-tetrazol-5-ylmethyl)-6,7-dihydro-5H-oxepino[2,3-d]pyrazol-8-one

C25H19F3N8O2 — CID 167346251

About 7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(2H-tetrazol-5-ylmethyl)-6,7-dihydro-5H-oxepino[2,3-d]pyrazol-8-one

7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(2H-tetrazol-5-ylmethyl)-6,7-dihydro-5H-oxepino[2,3-d]pyrazol-8-one (PubChem CID 167346251) has the molecular formula C25H19F3N8O2 and a molecular weight of 520.48 g/mol. Its IUPAC name is 7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(2H-tetrazol-5-ylmethyl)-6,7-dihydro-5H-oxepino[2,3-d]pyrazol-8-one.

Molecular Properties

• Compound Name: 7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(2H-tetrazol-5-ylmethyl)-6,7-dihydro-5H-oxepino[2,3-d]pyrazol-8-one
• PubChem CID: 167346251
• Molecular Formula: C25H19F3N8O2
• Molecular Weight: 520.48 g/mol
• Exact Mass: 520.16
• IUPAC Name: 7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(2H-tetrazol-5-ylmethyl)-6,7-dihydro-5H-oxepino[2,3-d]pyrazol-8-one
• SMILES: Cc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1C1CCOc2cnn(Cc3nn[nH]n3)c2C1=O
• InChI: InChI=1S/C25H19F3N8O2/c1-13-8-14(24-29-10-15-9-16(25(26,27)28)3-5-19(15)31-24)2-4-17(13)18-6-7-38-20-11-30-36(22(20)23(18)37)12-21-32-34-35-33-21/h2-5,8-11,18H,6-7,12H2,1H3,(H,32,33,34,35)
• InChIKey: ZLZUVHDLFLHGSG-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 124.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.48
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(2H-tetrazol-5-ylmethyl)-6,7-dihydro-5H-oxepino[2,3-d]pyrazol-8-one?

The IUPAC name of 7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(2H-tetrazol-5-ylmethyl)-6,7-dihydro-5H-oxepino[2,3-d]pyrazol-8-one (CID 167346251) is 7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(2H-tetrazol-5-ylmethyl)-6,7-dihydro-5H-oxepino[2,3-d]pyrazol-8-one.

What is the SMILES notation for 7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(2H-tetrazol-5-ylmethyl)-6,7-dihydro-5H-oxepino[2,3-d]pyrazol-8-one?

The canonical SMILES for 7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(2H-tetrazol-5-ylmethyl)-6,7-dihydro-5H-oxepino[2,3-d]pyrazol-8-one is Cc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1C1CCOc2cnn(Cc3nn[nH]n3)c2C1=O.

What is the InChIKey of 7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(2H-tetrazol-5-ylmethyl)-6,7-dihydro-5H-oxepino[2,3-d]pyrazol-8-one?

The InChIKey is ZLZUVHDLFLHGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N8O2/c1-13-8-14(24-29-10-15-9-16(25(26,27)28)3-5-19(15)31-24)2-4-17(13)18-6-7-38-20-11-30-36(22(20)23(18)37)12-21-32-34-35-33-21/h2-5,8-11,18H,6-7,12H2,1H3,(H,32,33,34,35).

What are the key properties of 7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(2H-tetrazol-5-ylmethyl)-6,7-dihydro-5H-oxepino[2,3-d]pyrazol-8-one?

7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(2H-tetrazol-5-ylmethyl)-6,7-dihydro-5H-oxepino[2,3-d]pyrazol-8-one has a molecular weight of 520.48 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(2H-tetrazol-5-ylmethyl)-6,7-dihydro-5H-oxepino[2,3-d]pyrazol-8-one is sourced from PubChem (CID 167346251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).