5,6-difluoro-3-[2-[(1R,4S)-6-(5-methoxy-2-pyridinyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one

C22H20F2N4O3 — CID 177351420

About 5,6-difluoro-3-[2-[(1R,4S)-6-(5-methoxy-2-pyridinyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one

5,6-difluoro-3-[2-[(1R,4S)-6-(5-methoxy-2-pyridinyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one (PubChem CID 177351420) has the molecular formula C22H20F2N4O3 and a molecular weight of 426.42 g/mol. Its IUPAC name is 5,6-difluoro-3-[2-[(1R,4S)-6-(5-methoxy-2-pyridinyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one.

Molecular Properties

• Compound Name: 5,6-difluoro-3-[2-[(1R,4S)-6-(5-methoxy-2-pyridinyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one
• PubChem CID: 177351420
• Molecular Formula: C22H20F2N4O3
• Molecular Weight: 426.42 g/mol
• Exact Mass: 426.15
• IUPAC Name: 5,6-difluoro-3-[2-[(1R,4S)-6-(5-methoxy-2-pyridinyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one
• SMILES: COc1ccc(C2=C[C@@H]3C[C@H]2N(C(=O)CN2Cc4c(ccc(F)c4F)NC2=O)C3)nc1
• InChI: InChI=1S/C22H20F2N4O3/c1-31-13-2-4-17(25-8-13)14-6-12-7-19(14)28(9-12)20(29)11-27-10-15-18(26-22(27)30)5-3-16(23)21(15)24/h2-6,8,12,19H,7,9-11H2,1H3,(H,26,30)/t12-,19-/m1/s1
• InChIKey: QLBGJRUJSXCNKZ-CWTRNNRKSA-N
• XLogP: 3.03
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.42
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 5,6-difluoro-3-[2-[(1R,4S)-6-(5-methoxy-2-pyridinyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one (CID 177351420) is 5,6-difluoro-3-[2-[(1R,4S)-6-(5-methoxy-2-pyridinyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one.

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

The canonical SMILES for 5,6-difluoro-3-[2-[(1R,4S)-6-(5-methoxy-2-pyridinyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one is COc1ccc(C2=C[C@@H]3C[C@H]2N(C(=O)CN2Cc4c(ccc(F)c4F)NC2=O)C3)nc1.

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

The InChIKey is QLBGJRUJSXCNKZ-CWTRNNRKSA-N. The full InChI is InChI=1S/C22H20F2N4O3/c1-31-13-2-4-17(25-8-13)14-6-12-7-19(14)28(9-12)20(29)11-27-10-15-18(26-22(27)30)5-3-16(23)21(15)24/h2-6,8,12,19H,7,9-11H2,1H3,(H,26,30)/t12-,19-/m1/s1.

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

5,6-difluoro-3-[2-[(1R,4S)-6-(5-methoxy-2-pyridinyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one has a molecular weight of 426.42 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-difluoro-3-[2-[(1R,4S)-6-(5-methoxy-2-pyridinyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 177351420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).