(3aR,11aS)-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[2-(1'-prop-2-enoylspiro[2H-imidazo[1,2-a]imidazole-3,3'-azetidine]-1-yl)ethyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione

C₃₂H₃₂F₄N₈O₃ — CID 176826952

About (3aR,11aS)-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[2-(1'-prop-2-enoylspiro[2H-imidazo[1,2-a]imidazole-3,3'-azetidine]-1-yl)ethyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione

(3aR,11aS)-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[2-(1'-prop-2-enoylspiro[2H-imidazo[1,2-a]imidazole-3,3'-azetidine]-1-yl)ethyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione (PubChem CID 176826952) has the molecular formula C₃₂H₃₂F₄N₈O₃ and a molecular weight of 652.65 g/mol. Its IUPAC name is (3aR,11aS)-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[2-(1'-prop-2-enoylspiro[2H-imidazo[1,2-a]imidazole-3,3'-azetidine]-1-yl)ethyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione.

Molecular Properties

• Compound Name: (3aR,11aS)-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[2-(1'-prop-2-enoylspiro[2H-imidazo[1,2-a]imidazole-3,3'-azetidine]-1-yl)ethyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
• PubChem CID: 176826952
• Molecular Formula: C₃₂H₃₂F₄N₈O₃
• Molecular Weight: 652.65 g/mol
• Exact Mass: 652.25
• IUPAC Name: (3aR,11aS)-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[2-(1'-prop-2-enoylspiro[2H-imidazo[1,2-a]imidazole-3,3'-azetidine]-1-yl)ethyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
• SMILES: C=CC(=O)N1CC2(C1)CN(CCN1C[C@H]3CC(=O)N(c4cc(C(F)(F)F)cc(C)n4)[C@@H]3C(=O)N(C)c3cccc(F)c31)c1nccn12
• InChI: InChI=1S/C32H32F4N8O3/c1-4-25(45)42-17-31(18-42)16-41(30-37-8-9-43(30)31)11-10-40-15-20-13-26(46)44(24-14-21(32(34,35)36)12-19(2)38-24)27(20)29(47)39(3)23-7-5-6-22(33)28(23)40/h4-9,12,14,20,27H,1,10-11,13,15-18H2,2-3H3/t20-,27+/m1/s1
• InChIKey: UJTOUHJXIQWVAU-HRFSGMKKSA-N
• XLogP: 3.19
• TPSA: 98.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.65
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aR,11aS)-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[2-(1'-prop-2-enoylspiro[2H-imidazo[1,2-a]imidazole-3,3'-azetidine]-1-yl)ethyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione?

The IUPAC name of (3aR,11aS)-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[2-(1'-prop-2-enoylspiro[2H-imidazo[1,2-a]imidazole-3,3'-azetidine]-1-yl)ethyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione (CID 176826952) is (3aR,11aS)-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[2-(1'-prop-2-enoylspiro[2H-imidazo[1,2-a]imidazole-3,3'-azetidine]-1-yl)ethyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione.

What is the SMILES notation for (3aR,11aS)-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[2-(1'-prop-2-enoylspiro[2H-imidazo[1,2-a]imidazole-3,3'-azetidine]-1-yl)ethyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione?

The canonical SMILES for (3aR,11aS)-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[2-(1'-prop-2-enoylspiro[2H-imidazo[1,2-a]imidazole-3,3'-azetidine]-1-yl)ethyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione is C=CC(=O)N1CC2(C1)CN(CCN1C[C@H]3CC(=O)N(c4cc(C(F)(F)F)cc(C)n4)[C@@H]3C(=O)N(C)c3cccc(F)c31)c1nccn12.

What is the InChIKey of (3aR,11aS)-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[2-(1'-prop-2-enoylspiro[2H-imidazo[1,2-a]imidazole-3,3'-azetidine]-1-yl)ethyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione?

The InChIKey is UJTOUHJXIQWVAU-HRFSGMKKSA-N. The full InChI is InChI=1S/C32H32F4N8O3/c1-4-25(45)42-17-31(18-42)16-41(30-37-8-9-43(30)31)11-10-40-15-20-13-26(46)44(24-14-21(32(34,35)36)12-19(2)38-24)27(20)29(47)39(3)23-7-5-6-22(33)28(23)40/h4-9,12,14,20,27H,1,10-11,13,15-18H2,2-3H3/t20-,27+/m1/s1.

What are the key properties of (3aR,11aS)-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[2-(1'-prop-2-enoylspiro[2H-imidazo[1,2-a]imidazole-3,3'-azetidine]-1-yl)ethyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione?

(3aR,11aS)-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[2-(1'-prop-2-enoylspiro[2H-imidazo[1,2-a]imidazole-3,3'-azetidine]-1-yl)ethyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione has a molecular weight of 652.65 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,11aS)-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[2-(1'-prop-2-enoylspiro[2H-imidazo[1,2-a]imidazole-3,3'-azetidine]-1-yl)ethyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione is sourced from PubChem (CID 176826952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 176826952 — identifiers, structure, computed properties (public domain)

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