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

C30H31F4N9O3 — CID 176826973

About (3aR,11aS)-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[[1-(4-prop-2-enoylpiperazin-1-yl)-1,2,4-triazol-3-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-[[1-(4-prop-2-enoylpiperazin-1-yl)-1,2,4-triazol-3-yl]methyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione (PubChem CID 176826973) has the molecular formula C30H31F4N9O3 and a molecular weight of 641.63 g/mol. Its IUPAC name is (3aR,11aS)-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[[1-(4-prop-2-enoylpiperazin-1-yl)-1,2,4-triazol-3-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-[[1-(4-prop-2-enoylpiperazin-1-yl)-1,2,4-triazol-3-yl]methyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
• PubChem CID: 176826973
• Molecular Formula: C30H31F4N9O3
• Molecular Weight: 641.63 g/mol
• Exact Mass: 641.25
• IUPAC Name: (3aR,11aS)-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[[1-(4-prop-2-enoylpiperazin-1-yl)-1,2,4-triazol-3-yl]methyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
• SMILES: C=CC(=O)N1CCN(n2cnc(CN3C[C@H]4CC(=O)N(c5cc(C(F)(F)F)cc(C)n5)[C@@H]4C(=O)N(C)c4cccc(F)c43)n2)CC1
• InChI: InChI=1S/C30H31F4N9O3/c1-4-25(44)39-8-10-41(11-9-39)42-17-35-23(37-42)16-40-15-19-13-26(45)43(24-14-20(30(32,33)34)12-18(2)36-24)27(19)29(46)38(3)22-7-5-6-21(31)28(22)40/h4-7,12,14,17,19,27H,1,8-11,13,15-16H2,2-3H3/t19-,27+/m1/s1
• InChIKey: SCMPTOOOLNVJBE-WINIVTDRSA-N
• XLogP: 2.51
• TPSA: 111.01 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.63
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[[1-(4-prop-2-enoylpiperazin-1-yl)-1,2,4-triazol-3-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-[[1-(4-prop-2-enoylpiperazin-1-yl)-1,2,4-triazol-3-yl]methyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione (CID 176826973) is (3aR,11aS)-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[[1-(4-prop-2-enoylpiperazin-1-yl)-1,2,4-triazol-3-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-[[1-(4-prop-2-enoylpiperazin-1-yl)-1,2,4-triazol-3-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-[[1-(4-prop-2-enoylpiperazin-1-yl)-1,2,4-triazol-3-yl]methyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione is C=CC(=O)N1CCN(n2cnc(CN3C[C@H]4CC(=O)N(c5cc(C(F)(F)F)cc(C)n5)[C@@H]4C(=O)N(C)c4cccc(F)c43)n2)CC1.

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

The InChIKey is SCMPTOOOLNVJBE-WINIVTDRSA-N. The full InChI is InChI=1S/C30H31F4N9O3/c1-4-25(44)39-8-10-41(11-9-39)42-17-35-23(37-42)16-40-15-19-13-26(45)43(24-14-20(30(32,33)34)12-18(2)36-24)27(19)29(46)38(3)22-7-5-6-21(31)28(22)40/h4-7,12,14,17,19,27H,1,8-11,13,15-16H2,2-3H3/t19-,27+/m1/s1.

What are the key properties of (3aR,11aS)-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[[1-(4-prop-2-enoylpiperazin-1-yl)-1,2,4-triazol-3-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-[[1-(4-prop-2-enoylpiperazin-1-yl)-1,2,4-triazol-3-yl]methyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione has a molecular weight of 641.63 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 9 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-[[1-(4-prop-2-enoylpiperazin-1-yl)-1,2,4-triazol-3-yl]methyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione is sourced from PubChem (CID 176826973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).