4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(3R,8R)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6-dihydropyrido[3,4-d]pyrimidin-8-one

C34H40F2N6O3 — CID 175826392

About 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(3R,8R)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6-dihydropyrido[3,4-d]pyrimidin-8-one

4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(3R,8R)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6-dihydropyrido[3,4-d]pyrimidin-8-one (PubChem CID 175826392) has the molecular formula C34H40F2N6O3 and a molecular weight of 618.73 g/mol. Its IUPAC name is 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(3R,8R)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6-dihydropyrido[3,4-d]pyrimidin-8-one.

Molecular Properties

• Compound Name: 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(3R,8R)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6-dihydropyrido[3,4-d]pyrimidin-8-one
• PubChem CID: 175826392
• Molecular Formula: C34H40F2N6O3
• Molecular Weight: 618.73 g/mol
• Exact Mass: 618.31
• IUPAC Name: 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(3R,8R)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6-dihydropyrido[3,4-d]pyrimidin-8-one
• SMILES: CCc1c(F)ccc2cc(O)cc(N3CCc4c(nc(OC[C@]56CCCN5[C@@H](CF)CC6)nc4N4CC5CCC4CN5)C3=O)c12
• InChI: InChI=1S/C34H40F2N6O3/c1-2-25-27(36)7-4-20-14-24(43)15-28(29(20)25)40-13-9-26-30(32(40)44)38-33(39-31(26)41-18-21-5-6-23(41)17-37-21)45-19-34-10-3-12-42(34)22(16-35)8-11-34/h4,7,14-15,21-23,37,43H,2-3,5-6,8-13,16-19H2,1H3/t21?,22-,23?,34-/m1/s1
• InChIKey: BBAROVVSYVSHPX-LPZJCXFVSA-N
• XLogP: 4.53
• TPSA: 94.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.73
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(3R,8R)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6-dihydropyrido[3,4-d]pyrimidin-8-one?

The IUPAC name of 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(3R,8R)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6-dihydropyrido[3,4-d]pyrimidin-8-one (CID 175826392) is 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(3R,8R)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6-dihydropyrido[3,4-d]pyrimidin-8-one.

What is the SMILES notation for 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(3R,8R)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6-dihydropyrido[3,4-d]pyrimidin-8-one?

The canonical SMILES for 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(3R,8R)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6-dihydropyrido[3,4-d]pyrimidin-8-one is CCc1c(F)ccc2cc(O)cc(N3CCc4c(nc(OC[C@]56CCCN5[C@@H](CF)CC6)nc4N4CC5CCC4CN5)C3=O)c12.

What is the InChIKey of 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(3R,8R)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6-dihydropyrido[3,4-d]pyrimidin-8-one?

The InChIKey is BBAROVVSYVSHPX-LPZJCXFVSA-N. The full InChI is InChI=1S/C34H40F2N6O3/c1-2-25-27(36)7-4-20-14-24(43)15-28(29(20)25)40-13-9-26-30(32(40)44)38-33(39-31(26)41-18-21-5-6-23(41)17-37-21)45-19-34-10-3-12-42(34)22(16-35)8-11-34/h4,7,14-15,21-23,37,43H,2-3,5-6,8-13,16-19H2,1H3/t21?,22-,23?,34-/m1/s1.

What are the key properties of 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(3R,8R)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6-dihydropyrido[3,4-d]pyrimidin-8-one?

4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(3R,8R)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6-dihydropyrido[3,4-d]pyrimidin-8-one has a molecular weight of 618.73 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(3R,8R)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6-dihydropyrido[3,4-d]pyrimidin-8-one is sourced from PubChem (CID 175826392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).