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

C21H19F2N5O3 — CID 177351107

About 5,6-difluoro-3-[2-[(1R,4S)-6-(2-methoxypyrimidin-5-yl)-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-(2-methoxypyrimidin-5-yl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one (PubChem CID 177351107) has the molecular formula C21H19F2N5O3 and a molecular weight of 427.41 g/mol. Its IUPAC name is 5,6-difluoro-3-[2-[(1R,4S)-6-(2-methoxypyrimidin-5-yl)-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-(2-methoxypyrimidin-5-yl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one
• PubChem CID: 177351107
• Molecular Formula: C21H19F2N5O3
• Molecular Weight: 427.41 g/mol
• Exact Mass: 427.15
• IUPAC Name: 5,6-difluoro-3-[2-[(1R,4S)-6-(2-methoxypyrimidin-5-yl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one
• SMILES: COc1ncc(C2=C[C@@H]3C[C@H]2N(C(=O)CN2Cc4c(ccc(F)c4F)NC2=O)C3)cn1
• InChI: InChI=1S/C21H19F2N5O3/c1-31-20-24-6-12(7-25-20)13-4-11-5-17(13)28(8-11)18(29)10-27-9-14-16(26-21(27)30)3-2-15(22)19(14)23/h2-4,6-7,11,17H,5,8-10H2,1H3,(H,26,30)/t11-,17-/m1/s1
• InChIKey: DMUNPTOXXRNCFU-PIGZYNQJSA-N
• XLogP: 2.43
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.41
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-3-[2-[(1R,4S)-6-(2-methoxypyrimidin-5-yl)-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-(2-methoxypyrimidin-5-yl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one (CID 177351107) is 5,6-difluoro-3-[2-[(1R,4S)-6-(2-methoxypyrimidin-5-yl)-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-(2-methoxypyrimidin-5-yl)-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-(2-methoxypyrimidin-5-yl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one is COc1ncc(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-(2-methoxypyrimidin-5-yl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one?

The InChIKey is DMUNPTOXXRNCFU-PIGZYNQJSA-N. The full InChI is InChI=1S/C21H19F2N5O3/c1-31-20-24-6-12(7-25-20)13-4-11-5-17(13)28(8-11)18(29)10-27-9-14-16(26-21(27)30)3-2-15(22)19(14)23/h2-4,6-7,11,17H,5,8-10H2,1H3,(H,26,30)/t11-,17-/m1/s1.

What are the key properties of 5,6-difluoro-3-[2-[(1R,4S)-6-(2-methoxypyrimidin-5-yl)-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-(2-methoxypyrimidin-5-yl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one has a molecular weight of 427.41 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-difluoro-3-[2-[(1R,4S)-6-(2-methoxypyrimidin-5-yl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 177351107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).