1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[3-[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]propyl]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3,3-dimethylbutan-1-one

C44H51F3N6O3 — CID 171794975

About 1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[3-[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]propyl]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3,3-dimethylbutan-1-one

1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[3-[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]propyl]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3,3-dimethylbutan-1-one (PubChem CID 171794975) has the molecular formula C44H51F3N6O3 and a molecular weight of 768.93 g/mol. Its IUPAC name is 1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[3-[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]propyl]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

• Compound Name: 1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[3-[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]propyl]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3,3-dimethylbutan-1-one
• PubChem CID: 171794975
• Molecular Formula: C44H51F3N6O3
• Molecular Weight: 768.93 g/mol
• Exact Mass: 768.40
• IUPAC Name: 1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[3-[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]propyl]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3,3-dimethylbutan-1-one
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CC6CCC(C5)N6C(=O)CC(C)(C)C)nc(CCCC5(CN6CCC(F)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C44H51F3N6O3/c1-6-31-33(46)12-9-26-20-30(54)21-32(36(26)31)39-38(47)40-37(42(50-39)56-5)41(52-23-28-10-11-29(24-52)53(28)35(55)22-43(2,3)4)49-34(48-40)8-7-15-44(16-17-44)25-51-18-13-27(45)14-19-51/h1,9,12,20-21,27-29,54H,7-8,10-11,13-19,22-25H2,2-5H3
• InChIKey: FAVPNVLSMVWKTE-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.93
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[3-[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]propyl]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3,3-dimethylbutan-1-one?

The IUPAC name of 1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[3-[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]propyl]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3,3-dimethylbutan-1-one (CID 171794975) is 1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[3-[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]propyl]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3,3-dimethylbutan-1-one.

What is the SMILES notation for 1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[3-[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]propyl]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3,3-dimethylbutan-1-one?

The canonical SMILES for 1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[3-[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]propyl]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3,3-dimethylbutan-1-one is C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CC6CCC(C5)N6C(=O)CC(C)(C)C)nc(CCCC5(CN6CCC(F)CC6)CC5)nc4c3F)c12.

What is the InChIKey of 1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[3-[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]propyl]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3,3-dimethylbutan-1-one?

The InChIKey is FAVPNVLSMVWKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51F3N6O3/c1-6-31-33(46)12-9-26-20-30(54)21-32(36(26)31)39-38(47)40-37(42(50-39)56-5)41(52-23-28-10-11-29(24-52)53(28)35(55)22-43(2,3)4)49-34(48-40)8-7-15-44(16-17-44)25-51-18-13-27(45)14-19-51/h1,9,12,20-21,27-29,54H,7-8,10-11,13-19,22-25H2,2-5H3.

What are the key properties of 1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[3-[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]propyl]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3,3-dimethylbutan-1-one?

1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[3-[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]propyl]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3,3-dimethylbutan-1-one has a molecular weight of 768.93 g/mol, XLogP of 7.97, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[3-[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]propyl]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 171794975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).