6-[3-[6-[2,6-dioxo-3-propyl-4-(trifluoromethyl)pyrimidin-1-yl]-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-4-yl]prop-1-ynyl]-2-(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C40H31F5N6O8 — CID 166942684

About 6-[3-[6-[2,6-dioxo-3-propyl-4-(trifluoromethyl)pyrimidin-1-yl]-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-4-yl]prop-1-ynyl]-2-(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

6-[3-[6-[2,6-dioxo-3-propyl-4-(trifluoromethyl)pyrimidin-1-yl]-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-4-yl]prop-1-ynyl]-2-(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 166942684) has the molecular formula C40H31F5N6O8 and a molecular weight of 818.71 g/mol. Its IUPAC name is 6-[3-[6-[2,6-dioxo-3-propyl-4-(trifluoromethyl)pyrimidin-1-yl]-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-4-yl]prop-1-ynyl]-2-(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 6-[3-[6-[2,6-dioxo-3-propyl-4-(trifluoromethyl)pyrimidin-1-yl]-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-4-yl]prop-1-ynyl]-2-(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
• PubChem CID: 166942684
• Molecular Formula: C40H31F5N6O8
• Molecular Weight: 818.71 g/mol
• Exact Mass: 818.21
• IUPAC Name: 6-[3-[6-[2,6-dioxo-3-propyl-4-(trifluoromethyl)pyrimidin-1-yl]-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-4-yl]prop-1-ynyl]-2-(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
• SMILES: C#CCN1C(=O)C2(CC2)Oc2cc(F)c(N3C(=O)C4CC(C#CCN5C(=O)C6(CC6)Oc6cc(F)c(-n7c(=O)cc(C(F)(F)F)n(CCC)c7=O)cc65)CN4C3=O)cc21
• InChI: InChI=1S/C40H31F5N6O8/c1-3-11-46-26-18-25(23(42)16-29(26)58-38(7-8-38)34(46)54)51-33(53)28-14-21(20-49(28)37(51)57)6-5-13-47-27-17-24(22(41)15-30(27)59-39(9-10-39)35(47)55)50-32(52)19-31(40(43,44)45)48(12-4-2)36(50)56/h1,15-19,21,28H,4,7-14,20H2,2H3
• InChIKey: CGCWDJSNHBDEMP-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 143.70 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	818.71
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[6-[2,6-dioxo-3-propyl-4-(trifluoromethyl)pyrimidin-1-yl]-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-4-yl]prop-1-ynyl]-2-(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?

The IUPAC name of 6-[3-[6-[2,6-dioxo-3-propyl-4-(trifluoromethyl)pyrimidin-1-yl]-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-4-yl]prop-1-ynyl]-2-(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 166942684) is 6-[3-[6-[2,6-dioxo-3-propyl-4-(trifluoromethyl)pyrimidin-1-yl]-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-4-yl]prop-1-ynyl]-2-(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

What is the SMILES notation for 6-[3-[6-[2,6-dioxo-3-propyl-4-(trifluoromethyl)pyrimidin-1-yl]-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-4-yl]prop-1-ynyl]-2-(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?

The canonical SMILES for 6-[3-[6-[2,6-dioxo-3-propyl-4-(trifluoromethyl)pyrimidin-1-yl]-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-4-yl]prop-1-ynyl]-2-(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is C#CCN1C(=O)C2(CC2)Oc2cc(F)c(N3C(=O)C4CC(C#CCN5C(=O)C6(CC6)Oc6cc(F)c(-n7c(=O)cc(C(F)(F)F)n(CCC)c7=O)cc65)CN4C3=O)cc21.

What is the InChIKey of 6-[3-[6-[2,6-dioxo-3-propyl-4-(trifluoromethyl)pyrimidin-1-yl]-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-4-yl]prop-1-ynyl]-2-(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?

The InChIKey is CGCWDJSNHBDEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31F5N6O8/c1-3-11-46-26-18-25(23(42)16-29(26)58-38(7-8-38)34(46)54)51-33(53)28-14-21(20-49(28)37(51)57)6-5-13-47-27-17-24(22(41)15-30(27)59-39(9-10-39)35(47)55)50-32(52)19-31(40(43,44)45)48(12-4-2)36(50)56/h1,15-19,21,28H,4,7-14,20H2,2H3.

What are the key properties of 6-[3-[6-[2,6-dioxo-3-propyl-4-(trifluoromethyl)pyrimidin-1-yl]-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-4-yl]prop-1-ynyl]-2-(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?

6-[3-[6-[2,6-dioxo-3-propyl-4-(trifluoromethyl)pyrimidin-1-yl]-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-4-yl]prop-1-ynyl]-2-(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 818.71 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[6-[2,6-dioxo-3-propyl-4-(trifluoromethyl)pyrimidin-1-yl]-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-4-yl]prop-1-ynyl]-2-(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 166942684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).