6-fluoro-3-[2-[6-(2-fluorophenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one

C22H19F2N3O2 — CID 177351131

About 6-fluoro-3-[2-[6-(2-fluorophenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one

6-fluoro-3-[2-[6-(2-fluorophenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one (PubChem CID 177351131) has the molecular formula C22H19F2N3O2 and a molecular weight of 395.41 g/mol. Its IUPAC name is 6-fluoro-3-[2-[6-(2-fluorophenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one.

Molecular Properties

• Compound Name: 6-fluoro-3-[2-[6-(2-fluorophenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one
• PubChem CID: 177351131
• Molecular Formula: C22H19F2N3O2
• Molecular Weight: 395.41 g/mol
• Exact Mass: 395.14
• IUPAC Name: 6-fluoro-3-[2-[6-(2-fluorophenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one
• SMILES: O=C1Nc2ccc(F)cc2CN1CC(=O)N1CC2C=C(c3ccccc3F)C1C2
• InChI: InChI=1S/C22H19F2N3O2/c23-15-5-6-19-14(9-15)11-26(22(29)25-19)12-21(28)27-10-13-7-17(20(27)8-13)16-3-1-2-4-18(16)24/h1-7,9,13,20H,8,10-12H2,(H,25,29)
• InChIKey: KGWJOXUIYZMZNZ-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.41
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[2-[6-(2-fluorophenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one?

The IUPAC name of 6-fluoro-3-[2-[6-(2-fluorophenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one (CID 177351131) is 6-fluoro-3-[2-[6-(2-fluorophenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one.

What is the SMILES notation for 6-fluoro-3-[2-[6-(2-fluorophenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one?

The canonical SMILES for 6-fluoro-3-[2-[6-(2-fluorophenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one is O=C1Nc2ccc(F)cc2CN1CC(=O)N1CC2C=C(c3ccccc3F)C1C2.

What is the InChIKey of 6-fluoro-3-[2-[6-(2-fluorophenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one?

The InChIKey is KGWJOXUIYZMZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O2/c23-15-5-6-19-14(9-15)11-26(22(29)25-19)12-21(28)27-10-13-7-17(20(27)8-13)16-3-1-2-4-18(16)24/h1-7,9,13,20H,8,10-12H2,(H,25,29).

What are the key properties of 6-fluoro-3-[2-[6-(2-fluorophenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one?

6-fluoro-3-[2-[6-(2-fluorophenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one has a molecular weight of 395.41 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-3-[2-[6-(2-fluorophenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 177351131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).