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

C25H26F4N4O3 — CID 178098050

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

6-[(1R)-1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-fluoroanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 178098050) has the molecular formula C25H26F4N4O3 and a molecular weight of 506.50 g/mol. Its IUPAC name is 6-[(1R)-1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-fluoroanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 6-[(1R)-1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-fluoroanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
• PubChem CID: 178098050
• Molecular Formula: C25H26F4N4O3
• Molecular Weight: 506.50 g/mol
• Exact Mass: 506.19
• IUPAC Name: 6-[(1R)-1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-fluoroanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
• SMILES: Cc1nc2cc(C(F)(F)F)c([C@@H](C)Nc3ccc(C(=O)N4C[C@@H](C)O[C@@H](C)C4)cc3F)cc2c(=O)[nH]1
• InChI: InChI=1S/C25H26F4N4O3/c1-12-10-33(11-13(2)36-12)24(35)16-5-6-21(20(26)7-16)30-14(3)17-8-18-22(9-19(17)25(27,28)29)31-15(4)32-23(18)34/h5-9,12-14,30H,10-11H2,1-4H3,(H,31,32,34)/t12-,13+,14-/m1/s1
• InChIKey: HDOUVJCLTADZBC-HZSPNIEDSA-N
• XLogP: 4.81
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.50
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-[(1R)-1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-fluoroanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one (CID 178098050) is 6-[(1R)-1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-fluoroanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one.

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

The canonical SMILES for 6-[(1R)-1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-fluoroanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one is Cc1nc2cc(C(F)(F)F)c([C@@H](C)Nc3ccc(C(=O)N4C[C@@H](C)O[C@@H](C)C4)cc3F)cc2c(=O)[nH]1.

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

The InChIKey is HDOUVJCLTADZBC-HZSPNIEDSA-N. The full InChI is InChI=1S/C25H26F4N4O3/c1-12-10-33(11-13(2)36-12)24(35)16-5-6-21(20(26)7-16)30-14(3)17-8-18-22(9-19(17)25(27,28)29)31-15(4)32-23(18)34/h5-9,12-14,30H,10-11H2,1-4H3,(H,31,32,34)/t12-,13+,14-/m1/s1.

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

6-[(1R)-1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-fluoroanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 506.50 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1R)-1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-fluoroanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 178098050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).