1-[4-[1-[7-[[1-[[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-3-fluoroanilino]-3-azabicyclo[3.1.1]heptane-2,4-dione

C54H56F3N9O4 — CID 171083835

About 1-[4-[1-[7-[[1-[[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-3-fluoroanilino]-3-azabicyclo[3.1.1]heptane-2,4-dione

1-[4-[1-[7-[[1-[[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-3-fluoroanilino]-3-azabicyclo[3.1.1]heptane-2,4-dione (PubChem CID 171083835) has the molecular formula C54H56F3N9O4 and a molecular weight of 952.09 g/mol. Its IUPAC name is 1-[4-[1-[7-[[1-[[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-3-fluoroanilino]-3-azabicyclo[3.1.1]heptane-2,4-dione.

Molecular Properties

• Compound Name: 1-[4-[1-[7-[[1-[[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-3-fluoroanilino]-3-azabicyclo[3.1.1]heptane-2,4-dione
• PubChem CID: 171083835
• Molecular Formula: C54H56F3N9O4
• Molecular Weight: 952.09 g/mol
• Exact Mass: 951.44
• IUPAC Name: 1-[4-[1-[7-[[1-[[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-3-fluoroanilino]-3-azabicyclo[3.1.1]heptane-2,4-dione
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CC(C5)N6)nc(OCC5(CN6CCC7(CC6)CC(N6CCC(c8ccc(NC9%10CC(C9)C(=O)NC%10=O)cc8F)CC6)C7)CC5)nc4c3F)c12
• InChI: InChI=1S/C54H56F3N9O4/c1-2-38-42(55)6-3-31-17-37(67)20-40(44(31)38)46-45(57)47-41(25-58-46)48(66-26-34-18-35(27-66)59-34)61-51(60-47)70-29-53(9-10-53)28-64-15-11-52(12-16-64)23-36(24-52)65-13-7-30(8-14-65)39-5-4-33(19-43(39)56)63-54-21-32(22-54)49(68)62-50(54)69/h1,3-6,17,19-20,25,30,32,34-36,59,63,67H,7-16,18,21-24,26-29H2,(H,62,68,69)
• InChIKey: SSUIRVCOACVDSK-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 148.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.09
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[7-[[1-[[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-3-fluoroanilino]-3-azabicyclo[3.1.1]heptane-2,4-dione?

The IUPAC name of 1-[4-[1-[7-[[1-[[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-3-fluoroanilino]-3-azabicyclo[3.1.1]heptane-2,4-dione (CID 171083835) is 1-[4-[1-[7-[[1-[[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-3-fluoroanilino]-3-azabicyclo[3.1.1]heptane-2,4-dione.

What is the SMILES notation for 1-[4-[1-[7-[[1-[[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-3-fluoroanilino]-3-azabicyclo[3.1.1]heptane-2,4-dione?

The canonical SMILES for 1-[4-[1-[7-[[1-[[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-3-fluoroanilino]-3-azabicyclo[3.1.1]heptane-2,4-dione is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CC(C5)N6)nc(OCC5(CN6CCC7(CC6)CC(N6CCC(c8ccc(NC9%10CC(C9)C(=O)NC%10=O)cc8F)CC6)C7)CC5)nc4c3F)c12.

What is the InChIKey of 1-[4-[1-[7-[[1-[[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-3-fluoroanilino]-3-azabicyclo[3.1.1]heptane-2,4-dione?

The InChIKey is SSUIRVCOACVDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H56F3N9O4/c1-2-38-42(55)6-3-31-17-37(67)20-40(44(31)38)46-45(57)47-41(25-58-46)48(66-26-34-18-35(27-66)59-34)61-51(60-47)70-29-53(9-10-53)28-64-15-11-52(12-16-64)23-36(24-52)65-13-7-30(8-14-65)39-5-4-33(19-43(39)56)63-54-21-32(22-54)49(68)62-50(54)69/h1,3-6,17,19-20,25,30,32,34-36,59,63,67H,7-16,18,21-24,26-29H2,(H,62,68,69).

What are the key properties of 1-[4-[1-[7-[[1-[[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-3-fluoroanilino]-3-azabicyclo[3.1.1]heptane-2,4-dione?

1-[4-[1-[7-[[1-[[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-3-fluoroanilino]-3-azabicyclo[3.1.1]heptane-2,4-dione has a molecular weight of 952.09 g/mol, XLogP of 7.00, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-[7-[[1-[[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-3-fluoroanilino]-3-azabicyclo[3.1.1]heptane-2,4-dione is sourced from PubChem (CID 171083835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).