1-[8-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-yn-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C41H44ClF2N7O4 — CID 171828671

About 1-[8-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-yn-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

1-[8-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-yn-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 171828671) has the molecular formula C41H44ClF2N7O4 and a molecular weight of 772.30 g/mol. Its IUPAC name is 1-[8-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-yn-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: 1-[8-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-yn-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 171828671
• Molecular Formula: C41H44ClF2N7O4
• Molecular Weight: 772.30 g/mol
• Exact Mass: 771.31
• IUPAC Name: 1-[8-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-yn-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: COc1nc(N2CCN(C(=O)C#CCN3CC4CCC(C3)O4)C3(COC3)C2)c2cnc(-c3cccc4cccc(Cl)c34)c(F)c2n1.FC1CC2CCCN2C1
• InChI: InChI=1S/C34H32ClFN6O4.C7H12FN/c1-44-33-38-31-25(15-37-30(29(31)36)24-7-2-5-21-6-3-8-26(35)28(21)24)32(39-33)41-13-14-42(34(18-41)19-45-20-34)27(43)9-4-12-40-16-22-10-11-23(17-40)46-22;8-6-4-7-2-1-3-9(7)5-6/h2-3,5-8,15,22-23H,10-14,16-20H2,1H3;6-7H,1-5H2
• InChIKey: FSCLSMGMLXWBTO-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 96.39 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.30
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[8-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-yn-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of 1-[8-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-yn-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 171828671) is 1-[8-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-yn-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for 1-[8-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-yn-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for 1-[8-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-yn-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is COc1nc(N2CCN(C(=O)C#CCN3CC4CCC(C3)O4)C3(COC3)C2)c2cnc(-c3cccc4cccc(Cl)c34)c(F)c2n1.FC1CC2CCCN2C1.

What is the InChIKey of 1-[8-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-yn-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is FSCLSMGMLXWBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClFN6O4.C7H12FN/c1-44-33-38-31-25(15-37-30(29(31)36)24-7-2-5-21-6-3-8-26(35)28(21)24)32(39-33)41-13-14-42(34(18-41)19-45-20-34)27(43)9-4-12-40-16-22-10-11-23(17-40)46-22;8-6-4-7-2-1-3-9(7)5-6/h2-3,5-8,15,22-23H,10-14,16-20H2,1H3;6-7H,1-5H2.

What are the key properties of 1-[8-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-yn-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

1-[8-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-yn-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 772.30 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-yn-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 171828671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).