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

C29H38F2N6O3 — CID 168850490

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

(7S)-3-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one (PubChem CID 168850490) has the molecular formula C29H38F2N6O3 and a molecular weight of 556.66 g/mol. Its IUPAC name is (7S)-3-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one.

Molecular Properties

• Compound Name: (7S)-3-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
• PubChem CID: 168850490
• Molecular Formula: C29H38F2N6O3
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.30
• IUPAC Name: (7S)-3-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
• SMILES: C[C@H](Oc1nc(-c2noc3c2CCC[C@@]32CCCCC2=O)nc(N2CCNC3(CC3)C2)c1F)[C@@H]1C[C@@H](F)CN1C
• InChI: InChI=1S/C29H38F2N6O3/c1-17(20-14-18(30)15-36(20)2)39-27-22(31)26(37-13-12-32-28(16-37)10-11-28)33-25(34-27)23-19-6-5-9-29(24(19)40-35-23)8-4-3-7-21(29)38/h17-18,20,32H,3-16H2,1-2H3/t17-,18+,20-,29+/m0/s1
• InChIKey: WWBXHPOMVTUFGV-LXSHXPPYSA-N
• XLogP: 3.74
• TPSA: 96.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (7S)-3-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one (CID 168850490) is (7S)-3-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one.

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

The canonical SMILES for (7S)-3-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one is C[C@H](Oc1nc(-c2noc3c2CCC[C@@]32CCCCC2=O)nc(N2CCNC3(CC3)C2)c1F)[C@@H]1C[C@@H](F)CN1C.

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

The InChIKey is WWBXHPOMVTUFGV-LXSHXPPYSA-N. The full InChI is InChI=1S/C29H38F2N6O3/c1-17(20-14-18(30)15-36(20)2)39-27-22(31)26(37-13-12-32-28(16-37)10-11-28)33-25(34-27)23-19-6-5-9-29(24(19)40-35-23)8-4-3-7-21(29)38/h17-18,20,32H,3-16H2,1-2H3/t17-,18+,20-,29+/m0/s1.

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

(7S)-3-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one has a molecular weight of 556.66 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-3-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one is sourced from PubChem (CID 168850490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).