[(Z)-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methoxybut-2-en-2-yl] formate;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C39H41F3N6O5 — CID 171064220

About [(Z)-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methoxybut-2-en-2-yl] formate;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

[(Z)-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methoxybut-2-en-2-yl] formate;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 171064220) has the molecular formula C39H41F3N6O5 and a molecular weight of 730.79 g/mol. Its IUPAC name is [(Z)-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methoxybut-2-en-2-yl] formate;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: [(Z)-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methoxybut-2-en-2-yl] formate;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 171064220
• Molecular Formula: C39H41F3N6O5
• Molecular Weight: 730.79 g/mol
• Exact Mass: 730.31
• IUPAC Name: [(Z)-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methoxybut-2-en-2-yl] formate;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6C/C(OC=O)=C(\C)OC)nc(OC)nc4c3F)c12.F[C@@H]1CC2CCCN2C1
• InChI: InChI=1S/C32H29F2N5O5.C7H12FN/c1-5-22-25(33)9-6-18-10-21(41)11-23(27(18)22)29-28(34)30-24(12-35-29)31(37-32(36-30)43-4)38-13-19-7-8-20(14-38)39(19)15-26(44-16-40)17(2)42-3;8-6-4-7-2-1-3-9(7)5-6/h1,6,9-12,16,19-20,41H,7-8,13-15H2,2-4H3;6-7H,1-5H2/b26-17-;/t;6-,7?/m.1/s1
• InChIKey: PQHKDYHEAIWBSI-FIOPBGHVSA-N
• XLogP: 5.72
• TPSA: 113.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.79
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methoxybut-2-en-2-yl] formate;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of [(Z)-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methoxybut-2-en-2-yl] formate;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 171064220) is [(Z)-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methoxybut-2-en-2-yl] formate;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for [(Z)-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methoxybut-2-en-2-yl] formate;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for [(Z)-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methoxybut-2-en-2-yl] formate;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6C/C(OC=O)=C(\C)OC)nc(OC)nc4c3F)c12.F[C@@H]1CC2CCCN2C1.

What is the InChIKey of [(Z)-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methoxybut-2-en-2-yl] formate;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is PQHKDYHEAIWBSI-FIOPBGHVSA-N. The full InChI is InChI=1S/C32H29F2N5O5.C7H12FN/c1-5-22-25(33)9-6-18-10-21(41)11-23(27(18)22)29-28(34)30-24(12-35-29)31(37-32(36-30)43-4)38-13-19-7-8-20(14-38)39(19)15-26(44-16-40)17(2)42-3;8-6-4-7-2-1-3-9(7)5-6/h1,6,9-12,16,19-20,41H,7-8,13-15H2,2-4H3;6-7H,1-5H2/b26-17-;/t;6-,7?/m.1/s1.

What are the key properties of [(Z)-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methoxybut-2-en-2-yl] formate;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

[(Z)-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methoxybut-2-en-2-yl] formate;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 730.79 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methoxybut-2-en-2-yl] formate;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 171064220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).