(7S)-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one

C₃₀H₄₁FN₆O₃ — CID 168850364

About (7S)-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one

(7S)-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one (PubChem CID 168850364) has the molecular formula C₃₀H₄₁FN₆O₃ and a molecular weight of 552.70 g/mol. Its IUPAC name is (7S)-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one.

Molecular Properties

• Compound Name: (7S)-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one
• PubChem CID: 168850364
• Molecular Formula: C₃₀H₄₁FN₆O₃
• Molecular Weight: 552.70 g/mol
• Exact Mass: 552.32
• IUPAC Name: (7S)-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one
• SMILES: C[C@H](Oc1cc(N2CCN(C)C3(CC3)C2)nc(-c2onc3c2CCC[C@@]32CCCCC2=O)n1)[C@@H]1C[C@@H](F)CN1C
• InChI: InChI=1S/C30H41FN6O3/c1-19(22-15-20(31)17-35(22)2)39-25-16-24(37-14-13-36(3)29(18-37)11-12-29)32-28(33-25)26-21-7-6-10-30(27(21)34-40-26)9-5-4-8-23(30)38/h16,19-20,22H,4-15,17-18H2,1-3H3/t19-,20+,22-,30+/m0/s1
• InChIKey: YBHSWJLVURMFMK-UCNIJXLESA-N
• XLogP: 3.94
• TPSA: 87.83 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.70
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (7S)-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one?

The IUPAC name of (7S)-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one (CID 168850364) is (7S)-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one.

What is the SMILES notation for (7S)-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one?

The canonical SMILES for (7S)-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one is C[C@H](Oc1cc(N2CCN(C)C3(CC3)C2)nc(-c2onc3c2CCC[C@@]32CCCCC2=O)n1)[C@@H]1C[C@@H](F)CN1C.

What is the InChIKey of (7S)-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one?

The InChIKey is YBHSWJLVURMFMK-UCNIJXLESA-N. The full InChI is InChI=1S/C30H41FN6O3/c1-19(22-15-20(31)17-35(22)2)39-25-16-24(37-14-13-36(3)29(18-37)11-12-29)32-28(33-25)26-21-7-6-10-30(27(21)34-40-26)9-5-4-8-23(30)38/h16,19-20,22H,4-15,17-18H2,1-3H3/t19-,20+,22-,30+/m0/s1.

What are the key properties of (7S)-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one?

(7S)-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one has a molecular weight of 552.70 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one is sourced from PubChem (CID 168850364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 168850364 — identifiers, structure, computed properties (public domain)

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