(3aR,11aS)-5-[2-[(8aR)-1'-prop-2-enoylspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]ethyl]-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione

C34H39F4N7O3 — CID 176826955

About (3aR,11aS)-5-[2-[(8aR)-1'-prop-2-enoylspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]ethyl]-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione

(3aR,11aS)-5-[2-[(8aR)-1'-prop-2-enoylspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]ethyl]-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione (PubChem CID 176826955) has the molecular formula C34H39F4N7O3 and a molecular weight of 669.72 g/mol. Its IUPAC name is (3aR,11aS)-5-[2-[(8aR)-1'-prop-2-enoylspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]ethyl]-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione.

Molecular Properties

• Compound Name: (3aR,11aS)-5-[2-[(8aR)-1'-prop-2-enoylspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]ethyl]-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
• PubChem CID: 176826955
• Molecular Formula: C34H39F4N7O3
• Molecular Weight: 669.72 g/mol
• Exact Mass: 669.31
• IUPAC Name: (3aR,11aS)-5-[2-[(8aR)-1'-prop-2-enoylspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]ethyl]-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
• SMILES: C=CC(=O)N1CC2(CN(CCN3C[C@H]4CC(=O)N(c5cc(C(F)(F)F)cc(C)n5)[C@@H]4C(=O)N(C)c4cccc(F)c43)C[C@H]3CCCN32)C1
• InChI: InChI=1S/C34H39F4N7O3/c1-4-28(46)43-19-33(20-43)18-41(17-24-7-6-10-44(24)33)11-12-42-16-22-14-29(47)45(27-15-23(34(36,37)38)13-21(2)39-27)30(22)32(48)40(3)26-9-5-8-25(35)31(26)42/h4-5,8-9,13,15,22,24,30H,1,6-7,10-12,14,16-20H2,2-3H3/t22-,24-,30+/m1/s1
• InChIKey: ZFYQBTMHZUKXGS-NETJKIJISA-N
• XLogP: 3.30
• TPSA: 83.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.72
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,11aS)-5-[2-[(8aR)-1'-prop-2-enoylspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]ethyl]-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione?

The IUPAC name of (3aR,11aS)-5-[2-[(8aR)-1'-prop-2-enoylspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]ethyl]-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione (CID 176826955) is (3aR,11aS)-5-[2-[(8aR)-1'-prop-2-enoylspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]ethyl]-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione.

What is the SMILES notation for (3aR,11aS)-5-[2-[(8aR)-1'-prop-2-enoylspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]ethyl]-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione?

The canonical SMILES for (3aR,11aS)-5-[2-[(8aR)-1'-prop-2-enoylspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]ethyl]-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione is C=CC(=O)N1CC2(CN(CCN3C[C@H]4CC(=O)N(c5cc(C(F)(F)F)cc(C)n5)[C@@H]4C(=O)N(C)c4cccc(F)c43)C[C@H]3CCCN32)C1.

What is the InChIKey of (3aR,11aS)-5-[2-[(8aR)-1'-prop-2-enoylspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]ethyl]-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione?

The InChIKey is ZFYQBTMHZUKXGS-NETJKIJISA-N. The full InChI is InChI=1S/C34H39F4N7O3/c1-4-28(46)43-19-33(20-43)18-41(17-24-7-6-10-44(24)33)11-12-42-16-22-14-29(47)45(27-15-23(34(36,37)38)13-21(2)39-27)30(22)32(48)40(3)26-9-5-8-25(35)31(26)42/h4-5,8-9,13,15,22,24,30H,1,6-7,10-12,14,16-20H2,2-3H3/t22-,24-,30+/m1/s1.

What are the key properties of (3aR,11aS)-5-[2-[(8aR)-1'-prop-2-enoylspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]ethyl]-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione?

(3aR,11aS)-5-[2-[(8aR)-1'-prop-2-enoylspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]ethyl]-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione has a molecular weight of 669.72 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,11aS)-5-[2-[(8aR)-1'-prop-2-enoylspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]ethyl]-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione is sourced from PubChem (CID 176826955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).