1-[1-[7-[[(3aR,6aR)-5-[2-fluoro-5-[3-[6-[2-(methoxymethoxy)phenyl]-3-methylpyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione

C52H61FN10O5 — CID 176563886

About 1-[1-[7-[[(3aR,6aR)-5-[2-fluoro-5-[3-[6-[2-(methoxymethoxy)phenyl]-3-methylpyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione

1-[1-[7-[[(3aR,6aR)-5-[2-fluoro-5-[3-[6-[2-(methoxymethoxy)phenyl]-3-methylpyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione (PubChem CID 176563886) has the molecular formula C52H61FN10O5 and a molecular weight of 925.12 g/mol. Its IUPAC name is 1-[1-[7-[[(3aR,6aR)-5-[2-fluoro-5-[3-[6-[2-(methoxymethoxy)phenyl]-3-methylpyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[1-[7-[[(3aR,6aR)-5-[2-fluoro-5-[3-[6-[2-(methoxymethoxy)phenyl]-3-methylpyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 176563886
• Molecular Formula: C52H61FN10O5
• Molecular Weight: 925.12 g/mol
• Exact Mass: 924.48
• IUPAC Name: 1-[1-[7-[[(3aR,6aR)-5-[2-fluoro-5-[3-[6-[2-(methoxymethoxy)phenyl]-3-methylpyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione
• SMILES: COCOc1ccccc1-c1cc(N2CC3CCC(C2)N3c2ccc(F)c(N3C[C@H]4CC(CN5CCC6(CC5)CC(n5cc(C)c7cc(N8CCC(=O)NC8=O)cnc75)C6)O[C@H]4C3)c2)c(C)nn1
• InChI: InChI=1S/C52H61FN10O5/c1-32-25-62(50-42(32)19-38(24-54-50)61-15-12-49(64)55-51(61)65)39-22-52(23-39)13-16-58(17-14-52)29-40-18-34-26-59(30-48(34)68-40)46-20-35(10-11-43(46)53)63-36-8-9-37(63)28-60(27-36)45-21-44(57-56-33(45)2)41-6-4-5-7-47(41)67-31-66-3/h4-7,10-11,19-21,24-25,34,36-37,39-40,48H,8-9,12-18,22-23,26-31H2,1-3H3,(H,55,64,65)/t34-,36?,37?,40?,48+/m1/s1
• InChIKey: IBJBHNFGVURZKQ-SIPXKXTRSA-N
• XLogP: 7.25
• TPSA: 133.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.12
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[7-[[(3aR,6aR)-5-[2-fluoro-5-[3-[6-[2-(methoxymethoxy)phenyl]-3-methylpyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[1-[7-[[(3aR,6aR)-5-[2-fluoro-5-[3-[6-[2-(methoxymethoxy)phenyl]-3-methylpyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione (CID 176563886) is 1-[1-[7-[[(3aR,6aR)-5-[2-fluoro-5-[3-[6-[2-(methoxymethoxy)phenyl]-3-methylpyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[1-[7-[[(3aR,6aR)-5-[2-fluoro-5-[3-[6-[2-(methoxymethoxy)phenyl]-3-methylpyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[1-[7-[[(3aR,6aR)-5-[2-fluoro-5-[3-[6-[2-(methoxymethoxy)phenyl]-3-methylpyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione is COCOc1ccccc1-c1cc(N2CC3CCC(C2)N3c2ccc(F)c(N3C[C@H]4CC(CN5CCC6(CC5)CC(n5cc(C)c7cc(N8CCC(=O)NC8=O)cnc75)C6)O[C@H]4C3)c2)c(C)nn1.

What is the InChIKey of 1-[1-[7-[[(3aR,6aR)-5-[2-fluoro-5-[3-[6-[2-(methoxymethoxy)phenyl]-3-methylpyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione?

The InChIKey is IBJBHNFGVURZKQ-SIPXKXTRSA-N. The full InChI is InChI=1S/C52H61FN10O5/c1-32-25-62(50-42(32)19-38(24-54-50)61-15-12-49(64)55-51(61)65)39-22-52(23-39)13-16-58(17-14-52)29-40-18-34-26-59(30-48(34)68-40)46-20-35(10-11-43(46)53)63-36-8-9-37(63)28-60(27-36)45-21-44(57-56-33(45)2)41-6-4-5-7-47(41)67-31-66-3/h4-7,10-11,19-21,24-25,34,36-37,39-40,48H,8-9,12-18,22-23,26-31H2,1-3H3,(H,55,64,65)/t34-,36?,37?,40?,48+/m1/s1.

What are the key properties of 1-[1-[7-[[(3aR,6aR)-5-[2-fluoro-5-[3-[6-[2-(methoxymethoxy)phenyl]-3-methylpyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione?

1-[1-[7-[[(3aR,6aR)-5-[2-fluoro-5-[3-[6-[2-(methoxymethoxy)phenyl]-3-methylpyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione has a molecular weight of 925.12 g/mol, XLogP of 7.25, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[7-[[(3aR,6aR)-5-[2-fluoro-5-[3-[6-[2-(methoxymethoxy)phenyl]-3-methylpyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 176563886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).