2-methyl-6-[(1S)-1-[4-(6-oxa-3-azabicyclo[3.1.1]heptane-3-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one

C24H23F3N4O3 — CID 178098113

About 2-methyl-6-[(1S)-1-[4-(6-oxa-3-azabicyclo[3.1.1]heptane-3-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one

2-methyl-6-[(1S)-1-[4-(6-oxa-3-azabicyclo[3.1.1]heptane-3-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 178098113) has the molecular formula C24H23F3N4O3 and a molecular weight of 472.47 g/mol. Its IUPAC name is 2-methyl-6-[(1S)-1-[4-(6-oxa-3-azabicyclo[3.1.1]heptane-3-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 2-methyl-6-[(1S)-1-[4-(6-oxa-3-azabicyclo[3.1.1]heptane-3-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
• PubChem CID: 178098113
• Molecular Formula: C24H23F3N4O3
• Molecular Weight: 472.47 g/mol
• Exact Mass: 472.17
• IUPAC Name: 2-methyl-6-[(1S)-1-[4-(6-oxa-3-azabicyclo[3.1.1]heptane-3-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
• SMILES: Cc1nc2cc(C(F)(F)F)c([C@H](C)Nc3ccc(C(=O)N4CC5CC(C4)O5)cc3)cc2c(=O)[nH]1
• InChI: InChI=1S/C24H23F3N4O3/c1-12(18-8-19-21(9-20(18)24(25,26)27)29-13(2)30-22(19)32)28-15-5-3-14(4-6-15)23(33)31-10-16-7-17(11-31)34-16/h3-6,8-9,12,16-17,28H,7,10-11H2,1-2H3,(H,29,30,32)/t12-,16?,17?/m0/s1
• InChIKey: WLIDFELNINDHHY-CDEQTRAXSA-N
• XLogP: 4.04
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.47
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(1S)-1-[4-(6-oxa-3-azabicyclo[3.1.1]heptane-3-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one?

The IUPAC name of 2-methyl-6-[(1S)-1-[4-(6-oxa-3-azabicyclo[3.1.1]heptane-3-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one (CID 178098113) is 2-methyl-6-[(1S)-1-[4-(6-oxa-3-azabicyclo[3.1.1]heptane-3-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one.

What is the SMILES notation for 2-methyl-6-[(1S)-1-[4-(6-oxa-3-azabicyclo[3.1.1]heptane-3-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one?

The canonical SMILES for 2-methyl-6-[(1S)-1-[4-(6-oxa-3-azabicyclo[3.1.1]heptane-3-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one is Cc1nc2cc(C(F)(F)F)c([C@H](C)Nc3ccc(C(=O)N4CC5CC(C4)O5)cc3)cc2c(=O)[nH]1.

What is the InChIKey of 2-methyl-6-[(1S)-1-[4-(6-oxa-3-azabicyclo[3.1.1]heptane-3-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one?

The InChIKey is WLIDFELNINDHHY-CDEQTRAXSA-N. The full InChI is InChI=1S/C24H23F3N4O3/c1-12(18-8-19-21(9-20(18)24(25,26)27)29-13(2)30-22(19)32)28-15-5-3-14(4-6-15)23(33)31-10-16-7-17(11-31)34-16/h3-6,8-9,12,16-17,28H,7,10-11H2,1-2H3,(H,29,30,32)/t12-,16?,17?/m0/s1.

What are the key properties of 2-methyl-6-[(1S)-1-[4-(6-oxa-3-azabicyclo[3.1.1]heptane-3-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one?

2-methyl-6-[(1S)-1-[4-(6-oxa-3-azabicyclo[3.1.1]heptane-3-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 472.47 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-6-[(1S)-1-[4-(6-oxa-3-azabicyclo[3.1.1]heptane-3-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 178098113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).