12-[(3R)-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypyrrolidin-1-yl]dodecan-2-one

C41H48F2N6O3 — CID 171083625

About 12-[(3R)-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypyrrolidin-1-yl]dodecan-2-one

12-[(3R)-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypyrrolidin-1-yl]dodecan-2-one (PubChem CID 171083625) has the molecular formula C41H48F2N6O3 and a molecular weight of 710.87 g/mol. Its IUPAC name is 12-[(3R)-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypyrrolidin-1-yl]dodecan-2-one.

Molecular Properties

• Compound Name: 12-[(3R)-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypyrrolidin-1-yl]dodecan-2-one
• PubChem CID: 171083625
• Molecular Formula: C41H48F2N6O3
• Molecular Weight: 710.87 g/mol
• Exact Mass: 710.38
• IUPAC Name: 12-[(3R)-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypyrrolidin-1-yl]dodecan-2-one
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(O[C@@H]5CCN(CCCCCCCCCCC(C)=O)C5)nc4c3F)c12
• InChI: InChI=1S/C41H48F2N6O3/c1-3-32-35(42)16-13-27-20-30(51)21-33(36(27)32)38-37(43)39-34(22-44-38)40(49-23-28-14-15-29(24-49)45-28)47-41(46-39)52-31-17-19-48(25-31)18-11-9-7-5-4-6-8-10-12-26(2)50/h1,13,16,20-22,28-29,31,45,51H,4-12,14-15,17-19,23-25H2,2H3/t28?,29?,31-/m1/s1
• InChIKey: CURLTMUUNPPUIP-KHYYVKOXSA-N
• XLogP: 7.30
• TPSA: 103.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.87
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[(3R)-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypyrrolidin-1-yl]dodecan-2-one?

The IUPAC name of 12-[(3R)-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypyrrolidin-1-yl]dodecan-2-one (CID 171083625) is 12-[(3R)-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypyrrolidin-1-yl]dodecan-2-one.

What is the SMILES notation for 12-[(3R)-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypyrrolidin-1-yl]dodecan-2-one?

The canonical SMILES for 12-[(3R)-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypyrrolidin-1-yl]dodecan-2-one is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(O[C@@H]5CCN(CCCCCCCCCCC(C)=O)C5)nc4c3F)c12.

What is the InChIKey of 12-[(3R)-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypyrrolidin-1-yl]dodecan-2-one?

The InChIKey is CURLTMUUNPPUIP-KHYYVKOXSA-N. The full InChI is InChI=1S/C41H48F2N6O3/c1-3-32-35(42)16-13-27-20-30(51)21-33(36(27)32)38-37(43)39-34(22-44-38)40(49-23-28-14-15-29(24-49)45-28)47-41(46-39)52-31-17-19-48(25-31)18-11-9-7-5-4-6-8-10-12-26(2)50/h1,13,16,20-22,28-29,31,45,51H,4-12,14-15,17-19,23-25H2,2H3/t28?,29?,31-/m1/s1.

What are the key properties of 12-[(3R)-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypyrrolidin-1-yl]dodecan-2-one?

12-[(3R)-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypyrrolidin-1-yl]dodecan-2-one has a molecular weight of 710.87 g/mol, XLogP of 7.30, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[(3R)-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypyrrolidin-1-yl]dodecan-2-one is sourced from PubChem (CID 171083625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).