2-methyl-6-[1-[4-(2-oxa-8-azaspiro[3.5]nonane-8-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one

C26H27F3N4O3 — CID 178098370

About 2-methyl-6-[1-[4-(2-oxa-8-azaspiro[3.5]nonane-8-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one

2-methyl-6-[1-[4-(2-oxa-8-azaspiro[3.5]nonane-8-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 178098370) has the molecular formula C26H27F3N4O3 and a molecular weight of 500.52 g/mol. Its IUPAC name is 2-methyl-6-[1-[4-(2-oxa-8-azaspiro[3.5]nonane-8-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 2-methyl-6-[1-[4-(2-oxa-8-azaspiro[3.5]nonane-8-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
• PubChem CID: 178098370
• Molecular Formula: C26H27F3N4O3
• Molecular Weight: 500.52 g/mol
• Exact Mass: 500.20
• IUPAC Name: 2-methyl-6-[1-[4-(2-oxa-8-azaspiro[3.5]nonane-8-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
• SMILES: Cc1nc2cc(C(F)(F)F)c(C(C)Nc3ccc(C(=O)N4CCCC5(COC5)C4)cc3)cc2c(=O)[nH]1
• InChI: InChI=1S/C26H27F3N4O3/c1-15(19-10-20-22(11-21(19)26(27,28)29)31-16(2)32-23(20)34)30-18-6-4-17(5-7-18)24(35)33-9-3-8-25(12-33)13-36-14-25/h4-7,10-11,15,30H,3,8-9,12-14H2,1-2H3,(H,31,32,34)
• InChIKey: CIBOIMDOLPTWSZ-UHFFFAOYSA-N
• XLogP: 4.68
• 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	500.52
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[1-[4-(2-oxa-8-azaspiro[3.5]nonane-8-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one?

The IUPAC name of 2-methyl-6-[1-[4-(2-oxa-8-azaspiro[3.5]nonane-8-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one (CID 178098370) is 2-methyl-6-[1-[4-(2-oxa-8-azaspiro[3.5]nonane-8-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one.

What is the SMILES notation for 2-methyl-6-[1-[4-(2-oxa-8-azaspiro[3.5]nonane-8-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one?

The canonical SMILES for 2-methyl-6-[1-[4-(2-oxa-8-azaspiro[3.5]nonane-8-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one is Cc1nc2cc(C(F)(F)F)c(C(C)Nc3ccc(C(=O)N4CCCC5(COC5)C4)cc3)cc2c(=O)[nH]1.

What is the InChIKey of 2-methyl-6-[1-[4-(2-oxa-8-azaspiro[3.5]nonane-8-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one?

The InChIKey is CIBOIMDOLPTWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O3/c1-15(19-10-20-22(11-21(19)26(27,28)29)31-16(2)32-23(20)34)30-18-6-4-17(5-7-18)24(35)33-9-3-8-25(12-33)13-36-14-25/h4-7,10-11,15,30H,3,8-9,12-14H2,1-2H3,(H,31,32,34).

What are the key properties of 2-methyl-6-[1-[4-(2-oxa-8-azaspiro[3.5]nonane-8-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one?

2-methyl-6-[1-[4-(2-oxa-8-azaspiro[3.5]nonane-8-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 500.52 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-6-[1-[4-(2-oxa-8-azaspiro[3.5]nonane-8-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 178098370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).