6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one

C25H25F4N3O4 — CID 178097540

About 6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one

6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 178097540) has the molecular formula C25H25F4N3O4 and a molecular weight of 507.48 g/mol. Its IUPAC name is 6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
• PubChem CID: 178097540
• Molecular Formula: C25H25F4N3O4
• Molecular Weight: 507.48 g/mol
• Exact Mass: 507.18
• IUPAC Name: 6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
• SMILES: Cc1nc2cc(C(F)(F)F)c([C@H](C)Oc3ccc(C(=O)N4C[C@@H](C)O[C@@H](C)C4)cc3F)cc2c(=O)[nH]1
• InChI: InChI=1S/C25H25F4N3O4/c1-12-10-32(11-13(2)35-12)24(34)16-5-6-22(20(26)7-16)36-14(3)17-8-18-21(9-19(17)25(27,28)29)30-15(4)31-23(18)33/h5-9,12-14H,10-11H2,1-4H3,(H,30,31,33)/t12-,13+,14-/m0/s1
• InChIKey: UMSVSTAOWIRAFA-MJBXVCDLSA-N
• XLogP: 4.78
• TPSA: 84.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.48
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?

The IUPAC name of 6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one (CID 178097540) is 6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one.

What is the SMILES notation for 6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?

The canonical SMILES for 6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one is Cc1nc2cc(C(F)(F)F)c([C@H](C)Oc3ccc(C(=O)N4C[C@@H](C)O[C@@H](C)C4)cc3F)cc2c(=O)[nH]1.

What is the InChIKey of 6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?

The InChIKey is UMSVSTAOWIRAFA-MJBXVCDLSA-N. The full InChI is InChI=1S/C25H25F4N3O4/c1-12-10-32(11-13(2)35-12)24(34)16-5-6-22(20(26)7-16)36-14(3)17-8-18-21(9-19(17)25(27,28)29)30-15(4)31-23(18)33/h5-9,12-14H,10-11H2,1-4H3,(H,30,31,33)/t12-,13+,14-/m0/s1.

What are the key properties of 6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?

6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 507.48 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 178097540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).