5,6-difluoro-3-[2-oxo-2-[(1R,4S)-5-[2-(trifluoromethoxy)phenyl]-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethyl]-1,4-dihydroquinazolin-2-one

C23H18F5N3O3 — CID 177351380

About 5,6-difluoro-3-[2-oxo-2-[(1R,4S)-5-[2-(trifluoromethoxy)phenyl]-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethyl]-1,4-dihydroquinazolin-2-one

5,6-difluoro-3-[2-oxo-2-[(1R,4S)-5-[2-(trifluoromethoxy)phenyl]-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethyl]-1,4-dihydroquinazolin-2-one (PubChem CID 177351380) has the molecular formula C23H18F5N3O3 and a molecular weight of 479.41 g/mol. Its IUPAC name is 5,6-difluoro-3-[2-oxo-2-[(1R,4S)-5-[2-(trifluoromethoxy)phenyl]-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethyl]-1,4-dihydroquinazolin-2-one.

Molecular Properties

• Compound Name: 5,6-difluoro-3-[2-oxo-2-[(1R,4S)-5-[2-(trifluoromethoxy)phenyl]-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethyl]-1,4-dihydroquinazolin-2-one
• PubChem CID: 177351380
• Molecular Formula: C23H18F5N3O3
• Molecular Weight: 479.41 g/mol
• Exact Mass: 479.13
• IUPAC Name: 5,6-difluoro-3-[2-oxo-2-[(1R,4S)-5-[2-(trifluoromethoxy)phenyl]-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethyl]-1,4-dihydroquinazolin-2-one
• SMILES: O=C1Nc2ccc(F)c(F)c2CN1CC(=O)N1C[C@H]2C[C@@H]1C=C2c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C23H18F5N3O3/c24-17-5-6-18-16(21(17)25)10-30(22(33)29-18)11-20(32)31-9-12-7-13(31)8-15(12)14-3-1-2-4-19(14)34-23(26,27)28/h1-6,8,12-13H,7,9-11H2,(H,29,33)/t12-,13-/m1/s1
• InChIKey: JOVDMTFZLJYGOA-CHWSQXEVSA-N
• XLogP: 4.53
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.41
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-3-[2-oxo-2-[(1R,4S)-5-[2-(trifluoromethoxy)phenyl]-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethyl]-1,4-dihydroquinazolin-2-one?

The IUPAC name of 5,6-difluoro-3-[2-oxo-2-[(1R,4S)-5-[2-(trifluoromethoxy)phenyl]-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethyl]-1,4-dihydroquinazolin-2-one (CID 177351380) is 5,6-difluoro-3-[2-oxo-2-[(1R,4S)-5-[2-(trifluoromethoxy)phenyl]-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethyl]-1,4-dihydroquinazolin-2-one.

What is the SMILES notation for 5,6-difluoro-3-[2-oxo-2-[(1R,4S)-5-[2-(trifluoromethoxy)phenyl]-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethyl]-1,4-dihydroquinazolin-2-one?

The canonical SMILES for 5,6-difluoro-3-[2-oxo-2-[(1R,4S)-5-[2-(trifluoromethoxy)phenyl]-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethyl]-1,4-dihydroquinazolin-2-one is O=C1Nc2ccc(F)c(F)c2CN1CC(=O)N1C[C@H]2C[C@@H]1C=C2c1ccccc1OC(F)(F)F.

What is the InChIKey of 5,6-difluoro-3-[2-oxo-2-[(1R,4S)-5-[2-(trifluoromethoxy)phenyl]-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethyl]-1,4-dihydroquinazolin-2-one?

The InChIKey is JOVDMTFZLJYGOA-CHWSQXEVSA-N. The full InChI is InChI=1S/C23H18F5N3O3/c24-17-5-6-18-16(21(17)25)10-30(22(33)29-18)11-20(32)31-9-12-7-13(31)8-15(12)14-3-1-2-4-19(14)34-23(26,27)28/h1-6,8,12-13H,7,9-11H2,(H,29,33)/t12-,13-/m1/s1.

What are the key properties of 5,6-difluoro-3-[2-oxo-2-[(1R,4S)-5-[2-(trifluoromethoxy)phenyl]-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethyl]-1,4-dihydroquinazolin-2-one?

5,6-difluoro-3-[2-oxo-2-[(1R,4S)-5-[2-(trifluoromethoxy)phenyl]-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethyl]-1,4-dihydroquinazolin-2-one has a molecular weight of 479.41 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-difluoro-3-[2-oxo-2-[(1R,4S)-5-[2-(trifluoromethoxy)phenyl]-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethyl]-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 177351380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).