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

C26H28F4N4O4 — CID 178098287

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

6-[(1R)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluoro-3-methoxyanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 178098287) has the molecular formula C26H28F4N4O4 and a molecular weight of 536.53 g/mol. Its IUPAC name is 6-[(1R)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluoro-3-methoxyanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 6-[(1R)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluoro-3-methoxyanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
• PubChem CID: 178098287
• Molecular Formula: C26H28F4N4O4
• Molecular Weight: 536.53 g/mol
• Exact Mass: 536.20
• IUPAC Name: 6-[(1R)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluoro-3-methoxyanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
• SMILES: COc1c(C(=O)N2C[C@@H](C)O[C@@H](C)C2)ccc(N[C@H](C)c2cc3c(=O)[nH]c(C)nc3cc2C(F)(F)F)c1F
• InChI: InChI=1S/C26H28F4N4O4/c1-12-10-34(11-13(2)38-12)25(36)16-6-7-20(22(27)23(16)37-5)31-14(3)17-8-18-21(9-19(17)26(28,29)30)32-15(4)33-24(18)35/h6-9,12-14,31H,10-11H2,1-5H3,(H,32,33,35)/t12-,13+,14-/m1/s1
• InChIKey: ZOBNARXNVGSNLW-HZSPNIEDSA-N
• XLogP: 4.82
• TPSA: 96.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.53
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[(1R)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluoro-3-methoxyanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one (CID 178098287) is 6-[(1R)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluoro-3-methoxyanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one.

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

The canonical SMILES for 6-[(1R)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluoro-3-methoxyanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one is COc1c(C(=O)N2C[C@@H](C)O[C@@H](C)C2)ccc(N[C@H](C)c2cc3c(=O)[nH]c(C)nc3cc2C(F)(F)F)c1F.

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

The InChIKey is ZOBNARXNVGSNLW-HZSPNIEDSA-N. The full InChI is InChI=1S/C26H28F4N4O4/c1-12-10-34(11-13(2)38-12)25(36)16-6-7-20(22(27)23(16)37-5)31-14(3)17-8-18-21(9-19(17)26(28,29)30)32-15(4)33-24(18)35/h6-9,12-14,31H,10-11H2,1-5H3,(H,32,33,35)/t12-,13+,14-/m1/s1.

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

6-[(1R)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluoro-3-methoxyanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 536.53 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1R)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluoro-3-methoxyanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 178098287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).