methyl 2-[[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl]oxy-octoxyphosphoryl]oxybenzoate

C49H54F3N6O7P — CID 171063768

About methyl 2-[[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl]oxy-octoxyphosphoryl]oxybenzoate

methyl 2-[[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl]oxy-octoxyphosphoryl]oxybenzoate (PubChem CID 171063768) has the molecular formula C49H54F3N6O7P and a molecular weight of 926.97 g/mol. Its IUPAC name is methyl 2-[[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl]oxy-octoxyphosphoryl]oxybenzoate.

Molecular Properties

• Compound Name: methyl 2-[[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl]oxy-octoxyphosphoryl]oxybenzoate
• PubChem CID: 171063768
• Molecular Formula: C49H54F3N6O7P
• Molecular Weight: 926.97 g/mol
• Exact Mass: 926.37
• IUPAC Name: methyl 2-[[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl]oxy-octoxyphosphoryl]oxybenzoate
• SMILES: C#Cc1c(F)ccc2cc(OP(=O)(OCCCCCCCC)Oc3ccccc3C(=O)OC)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C49H54F3N6O7P/c1-4-6-7-8-9-12-22-63-66(60,65-41-15-11-10-14-37(41)47(59)61-3)64-35-23-31-16-19-40(51)36(5-2)42(31)38(24-35)44-43(52)45-39(26-53-44)46(57-28-33-17-18-34(29-57)54-33)56-48(55-45)62-30-49-20-13-21-58(49)27-32(50)25-49/h2,10-11,14-16,19,23-24,26,32-34,54H,4,6-9,12-13,17-18,20-22,25,27-30H2,1,3H3/t32-,33?,34?,49+,66?/m1/s1
• InChIKey: BBKLUAHRBDKMBY-CHSWKLSFSA-N
• XLogP: 9.73
• TPSA: 137.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.97
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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 methyl 2-[[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl]oxy-octoxyphosphoryl]oxybenzoate?

The IUPAC name of methyl 2-[[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl]oxy-octoxyphosphoryl]oxybenzoate (CID 171063768) is methyl 2-[[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl]oxy-octoxyphosphoryl]oxybenzoate.

What is the SMILES notation for methyl 2-[[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl]oxy-octoxyphosphoryl]oxybenzoate?

The canonical SMILES for methyl 2-[[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl]oxy-octoxyphosphoryl]oxybenzoate is C#Cc1c(F)ccc2cc(OP(=O)(OCCCCCCCC)Oc3ccccc3C(=O)OC)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of methyl 2-[[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl]oxy-octoxyphosphoryl]oxybenzoate?

The InChIKey is BBKLUAHRBDKMBY-CHSWKLSFSA-N. The full InChI is InChI=1S/C49H54F3N6O7P/c1-4-6-7-8-9-12-22-63-66(60,65-41-15-11-10-14-37(41)47(59)61-3)64-35-23-31-16-19-40(51)36(5-2)42(31)38(24-35)44-43(52)45-39(26-53-44)46(57-28-33-17-18-34(29-57)54-33)56-48(55-45)62-30-49-20-13-21-58(49)27-32(50)25-49/h2,10-11,14-16,19,23-24,26,32-34,54H,4,6-9,12-13,17-18,20-22,25,27-30H2,1,3H3/t32-,33?,34?,49+,66?/m1/s1.

What are the key properties of methyl 2-[[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl]oxy-octoxyphosphoryl]oxybenzoate?

methyl 2-[[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl]oxy-octoxyphosphoryl]oxybenzoate has a molecular weight of 926.97 g/mol, XLogP of 9.73, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl]oxy-octoxyphosphoryl]oxybenzoate is sourced from PubChem (CID 171063768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).