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

C23H22F2N4O3 — CID 177350890

About 5,6-difluoro-3-[2-[(1R,4S)-6-(6-methoxy-4-methyl-3-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-(6-methoxy-4-methyl-3-pyridinyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one (PubChem CID 177350890) has the molecular formula C23H22F2N4O3 and a molecular weight of 440.45 g/mol. Its IUPAC name is 5,6-difluoro-3-[2-[(1R,4S)-6-(6-methoxy-4-methyl-3-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-(6-methoxy-4-methyl-3-pyridinyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one
• PubChem CID: 177350890
• Molecular Formula: C23H22F2N4O3
• Molecular Weight: 440.45 g/mol
• Exact Mass: 440.17
• IUPAC Name: 5,6-difluoro-3-[2-[(1R,4S)-6-(6-methoxy-4-methyl-3-pyridinyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one
• SMILES: COc1cc(C)c(C2=C[C@@H]3C[C@H]2N(C(=O)CN2Cc4c(ccc(F)c4F)NC2=O)C3)cn1
• InChI: InChI=1S/C23H22F2N4O3/c1-12-5-20(32-2)26-8-15(12)14-6-13-7-19(14)29(9-13)21(30)11-28-10-16-18(27-23(28)31)4-3-17(24)22(16)25/h3-6,8,13,19H,7,9-11H2,1-2H3,(H,27,31)/t13-,19-/m1/s1
• InChIKey: VVLRVFSOATZJGG-BFUOFWGJSA-N
• XLogP: 3.34
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.45
LogP ≤ 5	3.34
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-(6-methoxy-4-methyl-3-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-(6-methoxy-4-methyl-3-pyridinyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one (CID 177350890) is 5,6-difluoro-3-[2-[(1R,4S)-6-(6-methoxy-4-methyl-3-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-(6-methoxy-4-methyl-3-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-(6-methoxy-4-methyl-3-pyridinyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one is COc1cc(C)c(C2=C[C@@H]3C[C@H]2N(C(=O)CN2Cc4c(ccc(F)c4F)NC2=O)C3)cn1.

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

The InChIKey is VVLRVFSOATZJGG-BFUOFWGJSA-N. The full InChI is InChI=1S/C23H22F2N4O3/c1-12-5-20(32-2)26-8-15(12)14-6-13-7-19(14)29(9-13)21(30)11-28-10-16-18(27-23(28)31)4-3-17(24)22(16)25/h3-6,8,13,19H,7,9-11H2,1-2H3,(H,27,31)/t13-,19-/m1/s1.

What are the key properties of 5,6-difluoro-3-[2-[(1R,4S)-6-(6-methoxy-4-methyl-3-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-(6-methoxy-4-methyl-3-pyridinyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one has a molecular weight of 440.45 g/mol, XLogP of 3.34, 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-(6-methoxy-4-methyl-3-pyridinyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 177350890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).