(7R)-2'-amino-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1-[(6S)-1,4-oxazocan-6-yl]pyrazolo[4,3-c]pyridin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile

C36H43FN8O3 — CID 178044517

About (7R)-2'-amino-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1-[(6S)-1,4-oxazocan-6-yl]pyrazolo[4,3-c]pyridin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile

(7R)-2'-amino-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1-[(6S)-1,4-oxazocan-6-yl]pyrazolo[4,3-c]pyridin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (PubChem CID 178044517) has the molecular formula C36H43FN8O3 and a molecular weight of 654.79 g/mol. Its IUPAC name is (7R)-2'-amino-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1-[(6S)-1,4-oxazocan-6-yl]pyrazolo[4,3-c]pyridin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile.

Molecular Properties

• Compound Name: (7R)-2'-amino-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1-[(6S)-1,4-oxazocan-6-yl]pyrazolo[4,3-c]pyridin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• PubChem CID: 178044517
• Molecular Formula: C36H43FN8O3
• Molecular Weight: 654.79 g/mol
• Exact Mass: 654.34
• IUPAC Name: (7R)-2'-amino-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1-[(6S)-1,4-oxazocan-6-yl]pyrazolo[4,3-c]pyridin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• SMILES: C[C@H](Oc1nc(-c2noc3c2CCC[C@@]32CCCc3ccc(N)c(C#N)c32)cc2c1cnn2[C@H]1CCOCCNC1)[C@@H]1C[C@@H](F)CN1C
• InChI: InChI=1S/C36H43FN8O3/c1-21(30-15-23(37)20-44(30)2)47-35-27-19-41-45(24-9-13-46-14-12-40-18-24)31(27)16-29(42-35)33-25-6-4-11-36(34(25)48-43-33)10-3-5-22-7-8-28(39)26(17-38)32(22)36/h7-8,16,19,21,23-24,30,40H,3-6,9-15,18,20,39H2,1-2H3/t21-,23+,24-,30-,36+/m0/s1
• InChIKey: WDTKHRDKXPWIKL-FVPNUTSXSA-N
• XLogP: 4.86
• TPSA: 140.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.79
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7R)-2'-amino-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1-[(6S)-1,4-oxazocan-6-yl]pyrazolo[4,3-c]pyridin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The IUPAC name of (7R)-2'-amino-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1-[(6S)-1,4-oxazocan-6-yl]pyrazolo[4,3-c]pyridin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (CID 178044517) is (7R)-2'-amino-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1-[(6S)-1,4-oxazocan-6-yl]pyrazolo[4,3-c]pyridin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile.

What is the SMILES notation for (7R)-2'-amino-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1-[(6S)-1,4-oxazocan-6-yl]pyrazolo[4,3-c]pyridin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The canonical SMILES for (7R)-2'-amino-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1-[(6S)-1,4-oxazocan-6-yl]pyrazolo[4,3-c]pyridin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is C[C@H](Oc1nc(-c2noc3c2CCC[C@@]32CCCc3ccc(N)c(C#N)c32)cc2c1cnn2[C@H]1CCOCCNC1)[C@@H]1C[C@@H](F)CN1C.

What is the InChIKey of (7R)-2'-amino-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1-[(6S)-1,4-oxazocan-6-yl]pyrazolo[4,3-c]pyridin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The InChIKey is WDTKHRDKXPWIKL-FVPNUTSXSA-N. The full InChI is InChI=1S/C36H43FN8O3/c1-21(30-15-23(37)20-44(30)2)47-35-27-19-41-45(24-9-13-46-14-12-40-18-24)31(27)16-29(42-35)33-25-6-4-11-36(34(25)48-43-33)10-3-5-22-7-8-28(39)26(17-38)32(22)36/h7-8,16,19,21,23-24,30,40H,3-6,9-15,18,20,39H2,1-2H3/t21-,23+,24-,30-,36+/m0/s1.

What are the key properties of (7R)-2'-amino-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1-[(6S)-1,4-oxazocan-6-yl]pyrazolo[4,3-c]pyridin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

(7R)-2'-amino-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1-[(6S)-1,4-oxazocan-6-yl]pyrazolo[4,3-c]pyridin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile has a molecular weight of 654.79 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-2'-amino-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1-[(6S)-1,4-oxazocan-6-yl]pyrazolo[4,3-c]pyridin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is sourced from PubChem (CID 178044517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).