4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[[(2R,8S)-5,5-dideuterio-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one

C32H35F2N7O3 — CID 175812721

About 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[[(2R,8S)-5,5-dideuterio-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one

4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[[(2R,8S)-5,5-dideuterio-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one (PubChem CID 175812721) has the molecular formula C32H35F2N7O3 and a molecular weight of 605.69 g/mol. Its IUPAC name is 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[[(2R,8S)-5,5-dideuterio-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one.

Molecular Properties

• Compound Name: 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[[(2R,8S)-5,5-dideuterio-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one
• PubChem CID: 175812721
• Molecular Formula: C32H35F2N7O3
• Molecular Weight: 605.69 g/mol
• Exact Mass: 605.29
• IUPAC Name: 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[[(2R,8S)-5,5-dideuterio-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one
• SMILES: [2H]C1([2H])CC[C@@]2(COc3nc(N4CC5CCC4CN5)c4cnn(-c5cc(O)cc6ccc(F)c(CC)c56)c(=O)c4n3)C[C@@H](F)CN12
• InChI: InChI=1S/C32H35F2N7O3/c1-2-23-25(34)7-4-18-10-22(42)11-26(27(18)23)41-30(43)28-24(14-36-41)29(40-16-20-5-6-21(40)13-35-20)38-31(37-28)44-17-32-8-3-9-39(32)15-19(33)12-32/h4,7,10-11,14,19-21,35,42H,2-3,5-6,8-9,12-13,15-17H2,1H3/t19-,20?,21?,32+/m1/s1/i9D2
• InChIKey: TZJPMANZEPKHPL-QWRTWUOTSA-N
• XLogP: 3.63
• TPSA: 108.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.69
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[[(2R,8S)-5,5-dideuterio-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one?

The IUPAC name of 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[[(2R,8S)-5,5-dideuterio-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one (CID 175812721) is 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[[(2R,8S)-5,5-dideuterio-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one.

What is the SMILES notation for 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[[(2R,8S)-5,5-dideuterio-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one?

The canonical SMILES for 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[[(2R,8S)-5,5-dideuterio-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one is [2H]C1([2H])CC[C@@]2(COc3nc(N4CC5CCC4CN5)c4cnn(-c5cc(O)cc6ccc(F)c(CC)c56)c(=O)c4n3)C[C@@H](F)CN12.

What is the InChIKey of 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[[(2R,8S)-5,5-dideuterio-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one?

The InChIKey is TZJPMANZEPKHPL-QWRTWUOTSA-N. The full InChI is InChI=1S/C32H35F2N7O3/c1-2-23-25(34)7-4-18-10-22(42)11-26(27(18)23)41-30(43)28-24(14-36-41)29(40-16-20-5-6-21(40)13-35-20)38-31(37-28)44-17-32-8-3-9-39(32)15-19(33)12-32/h4,7,10-11,14,19-21,35,42H,2-3,5-6,8-9,12-13,15-17H2,1H3/t19-,20?,21?,32+/m1/s1/i9D2.

What are the key properties of 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[[(2R,8S)-5,5-dideuterio-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one?

4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[[(2R,8S)-5,5-dideuterio-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one has a molecular weight of 605.69 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[[(2R,8S)-5,5-dideuterio-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one is sourced from PubChem (CID 175812721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).