4-[4-[8-[ethoxy(3-phenylpropoxy)phosphoryl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C44H48F3N6O5P — CID 171064190

About 4-[4-[8-[ethoxy(3-phenylpropoxy)phosphoryl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

4-[4-[8-[ethoxy(3-phenylpropoxy)phosphoryl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 171064190) has the molecular formula C44H48F3N6O5P and a molecular weight of 828.87 g/mol. Its IUPAC name is 4-[4-[8-[ethoxy(3-phenylpropoxy)phosphoryl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: 4-[4-[8-[ethoxy(3-phenylpropoxy)phosphoryl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 171064190
• Molecular Formula: C44H48F3N6O5P
• Molecular Weight: 828.87 g/mol
• Exact Mass: 828.34
• IUPAC Name: 4-[4-[8-[ethoxy(3-phenylpropoxy)phosphoryl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6P(=O)(OCC)OCCCc5ccccc5)nc(OC)nc4c3F)c12.F[C@@H]1CC2CCCN2C1
• InChI: InChI=1S/C37H36F2N5O5P.C7H12FN/c1-4-28-31(38)16-13-24-18-27(45)19-29(32(24)28)34-33(39)35-30(20-40-34)36(42-37(41-35)47-3)43-21-25-14-15-26(22-43)44(25)50(46,48-5-2)49-17-9-12-23-10-7-6-8-11-23;8-6-4-7-2-1-3-9(7)5-6/h1,6-8,10-11,13,16,18-20,25-26,45H,5,9,12,14-15,17,21-22H2,2-3H3;6-7H,1-5H2/t;6-,7?/m.1/s1
• InChIKey: GNYLUZVCOCKIAX-KXEXVYKCSA-N
• XLogP: 8.46
• TPSA: 113.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.87
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[8-[ethoxy(3-phenylpropoxy)phosphoryl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of 4-[4-[8-[ethoxy(3-phenylpropoxy)phosphoryl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 171064190) is 4-[4-[8-[ethoxy(3-phenylpropoxy)phosphoryl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for 4-[4-[8-[ethoxy(3-phenylpropoxy)phosphoryl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for 4-[4-[8-[ethoxy(3-phenylpropoxy)phosphoryl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6P(=O)(OCC)OCCCc5ccccc5)nc(OC)nc4c3F)c12.F[C@@H]1CC2CCCN2C1.

What is the InChIKey of 4-[4-[8-[ethoxy(3-phenylpropoxy)phosphoryl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is GNYLUZVCOCKIAX-KXEXVYKCSA-N. The full InChI is InChI=1S/C37H36F2N5O5P.C7H12FN/c1-4-28-31(38)16-13-24-18-27(45)19-29(32(24)28)34-33(39)35-30(20-40-34)36(42-37(41-35)47-3)43-21-25-14-15-26(22-43)44(25)50(46,48-5-2)49-17-9-12-23-10-7-6-8-11-23;8-6-4-7-2-1-3-9(7)5-6/h1,6-8,10-11,13,16,18-20,25-26,45H,5,9,12,14-15,17,21-22H2,2-3H3;6-7H,1-5H2/t;6-,7?/m.1/s1.

What are the key properties of 4-[4-[8-[ethoxy(3-phenylpropoxy)phosphoryl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

4-[4-[8-[ethoxy(3-phenylpropoxy)phosphoryl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 828.87 g/mol, XLogP of 8.46, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[8-[ethoxy(3-phenylpropoxy)phosphoryl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 171064190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).