(3aR,11aS)-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[[2-(1-prop-2-enoylazetidin-3-yl)-1H-imidazol-5-yl]methyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione

C30H29F4N7O3 — CID 176826939

About (3aR,11aS)-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[[2-(1-prop-2-enoylazetidin-3-yl)-1H-imidazol-5-yl]methyl]-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-enoylazetidin-3-yl)-1H-imidazol-5-yl]methyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione (PubChem CID 176826939) has the molecular formula C30H29F4N7O3 and a molecular weight of 611.60 g/mol. Its IUPAC name is (3aR,11aS)-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[[2-(1-prop-2-enoylazetidin-3-yl)-1H-imidazol-5-yl]methyl]-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-enoylazetidin-3-yl)-1H-imidazol-5-yl]methyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
• PubChem CID: 176826939
• Molecular Formula: C30H29F4N7O3
• Molecular Weight: 611.60 g/mol
• Exact Mass: 611.23
• IUPAC Name: (3aR,11aS)-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[[2-(1-prop-2-enoylazetidin-3-yl)-1H-imidazol-5-yl]methyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
• SMILES: C=CC(=O)N1CC(c2ncc(CN3C[C@H]4CC(=O)N(c5cc(C(F)(F)F)cc(C)n5)[C@@H]4C(=O)N(C)c4cccc(F)c43)[nH]2)C1
• InChI: InChI=1S/C30H29F4N7O3/c1-4-24(42)39-13-18(14-39)28-35-11-20(37-28)15-40-12-17-9-25(43)41(23-10-19(30(32,33)34)8-16(2)36-23)26(17)29(44)38(3)22-7-5-6-21(31)27(22)40/h4-8,10-11,17-18,26H,1,9,12-15H2,2-3H3,(H,35,37)/t17-,26+/m1/s1
• InChIKey: FEVPYKNKLHBICF-QUGAMOGWSA-N
• XLogP: 3.79
• TPSA: 105.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.60
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-enoylazetidin-3-yl)-1H-imidazol-5-yl]methyl]-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-enoylazetidin-3-yl)-1H-imidazol-5-yl]methyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione (CID 176826939) is (3aR,11aS)-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[[2-(1-prop-2-enoylazetidin-3-yl)-1H-imidazol-5-yl]methyl]-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-enoylazetidin-3-yl)-1H-imidazol-5-yl]methyl]-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-enoylazetidin-3-yl)-1H-imidazol-5-yl]methyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione is C=CC(=O)N1CC(c2ncc(CN3C[C@H]4CC(=O)N(c5cc(C(F)(F)F)cc(C)n5)[C@@H]4C(=O)N(C)c4cccc(F)c43)[nH]2)C1.

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

The InChIKey is FEVPYKNKLHBICF-QUGAMOGWSA-N. The full InChI is InChI=1S/C30H29F4N7O3/c1-4-24(42)39-13-18(14-39)28-35-11-20(37-28)15-40-12-17-9-25(43)41(23-10-19(30(32,33)34)8-16(2)36-23)26(17)29(44)38(3)22-7-5-6-21(31)27(22)40/h4-8,10-11,17-18,26H,1,9,12-15H2,2-3H3,(H,35,37)/t17-,26+/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-enoylazetidin-3-yl)-1H-imidazol-5-yl]methyl]-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-enoylazetidin-3-yl)-1H-imidazol-5-yl]methyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione has a molecular weight of 611.60 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-enoylazetidin-3-yl)-1H-imidazol-5-yl]methyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione is sourced from PubChem (CID 176826939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).