3-[[(3R,8R)-8-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]-2-methylidene-1,3-oxazolidine

C37H40ClFN6O2 — CID 167554012

About 3-[[(3R,8R)-8-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]-2-methylidene-1,3-oxazolidine

3-[[(3R,8R)-8-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]-2-methylidene-1,3-oxazolidine (PubChem CID 167554012) has the molecular formula C37H40ClFN6O2 and a molecular weight of 655.22 g/mol. Its IUPAC name is 3-[[(3R,8R)-8-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]-2-methylidene-1,3-oxazolidine.

Molecular Properties

• Compound Name: 3-[[(3R,8R)-8-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]-2-methylidene-1,3-oxazolidine
• PubChem CID: 167554012
• Molecular Formula: C37H40ClFN6O2
• Molecular Weight: 655.22 g/mol
• Exact Mass: 654.29
• IUPAC Name: 3-[[(3R,8R)-8-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]-2-methylidene-1,3-oxazolidine
• SMILES: C=C1OCCN1C[C@H]1CC[C@@]2(COc3nc(N4CC5CCC(C5)C4)c4cnc(-c5cccc6cccc(Cl)c56)c(F)c4n3)CCCN12
• InChI: InChI=1S/C37H40ClFN6O2/c1-23-43(15-16-46-23)21-27-11-13-37(12-4-14-45(27)37)22-47-36-41-34-29(35(42-36)44-19-24-9-10-25(17-24)20-44)18-40-33(32(34)39)28-7-2-5-26-6-3-8-30(38)31(26)28/h2-3,5-8,18,24-25,27H,1,4,9-17,19-22H2/t24?,25?,27-,37-/m1/s1
• InChIKey: ALQKWFFFAOYLNS-UTUAFDQHSA-N
• XLogP: 7.05
• TPSA: 66.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.22
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,8R)-8-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]-2-methylidene-1,3-oxazolidine?

The IUPAC name of 3-[[(3R,8R)-8-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]-2-methylidene-1,3-oxazolidine (CID 167554012) is 3-[[(3R,8R)-8-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]-2-methylidene-1,3-oxazolidine.

What is the SMILES notation for 3-[[(3R,8R)-8-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]-2-methylidene-1,3-oxazolidine?

The canonical SMILES for 3-[[(3R,8R)-8-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]-2-methylidene-1,3-oxazolidine is C=C1OCCN1C[C@H]1CC[C@@]2(COc3nc(N4CC5CCC(C5)C4)c4cnc(-c5cccc6cccc(Cl)c56)c(F)c4n3)CCCN12.

What is the InChIKey of 3-[[(3R,8R)-8-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]-2-methylidene-1,3-oxazolidine?

The InChIKey is ALQKWFFFAOYLNS-UTUAFDQHSA-N. The full InChI is InChI=1S/C37H40ClFN6O2/c1-23-43(15-16-46-23)21-27-11-13-37(12-4-14-45(27)37)22-47-36-41-34-29(35(42-36)44-19-24-9-10-25(17-24)20-44)18-40-33(32(34)39)28-7-2-5-26-6-3-8-30(38)31(26)28/h2-3,5-8,18,24-25,27H,1,4,9-17,19-22H2/t24?,25?,27-,37-/m1/s1.

What are the key properties of 3-[[(3R,8R)-8-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]-2-methylidene-1,3-oxazolidine?

3-[[(3R,8R)-8-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]-2-methylidene-1,3-oxazolidine has a molecular weight of 655.22 g/mol, XLogP of 7.05, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3R,8R)-8-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]-2-methylidene-1,3-oxazolidine is sourced from PubChem (CID 167554012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).