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

C33H40FN7O3 — CID 178044479

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

(7R)-2'-amino-3-[4-[(3R)-2,2-dimethylazetidin-3-yl]oxy-6-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (PubChem CID 178044479) has the molecular formula C33H40FN7O3 and a molecular weight of 601.73 g/mol. Its IUPAC name is (7R)-2'-amino-3-[4-[(3R)-2,2-dimethylazetidin-3-yl]oxy-6-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-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-[(3R)-2,2-dimethylazetidin-3-yl]oxy-6-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• PubChem CID: 178044479
• Molecular Formula: C33H40FN7O3
• Molecular Weight: 601.73 g/mol
• Exact Mass: 601.32
• IUPAC Name: (7R)-2'-amino-3-[4-[(3R)-2,2-dimethylazetidin-3-yl]oxy-6-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• SMILES: C[C@H](Oc1cc(O[C@@H]2CNC2(C)C)nc(-c2noc3c2CCC[C@@]32CCCc3ccc(N)c(C#N)c32)n1)[C@@H]1[C@@H](F)CCN1C
• InChI: InChI=1S/C33H40FN7O3/c1-18(29-22(34)11-14-41(29)4)42-25-15-26(43-24-17-37-32(24,2)3)39-31(38-25)28-20-8-6-13-33(30(20)44-40-28)12-5-7-19-9-10-23(36)21(16-35)27(19)33/h9-10,15,18,22,24,29,37H,5-8,11-14,17,36H2,1-4H3/t18-,22-,24+,29+,33+/m0/s1
• InChIKey: LHCGPHHORGXRGA-WRHLKGJVSA-N
• XLogP: 4.48
• TPSA: 135.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.73
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[(3R)-2,2-dimethylazetidin-3-yl]oxy-6-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-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-[(3R)-2,2-dimethylazetidin-3-yl]oxy-6-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (CID 178044479) is (7R)-2'-amino-3-[4-[(3R)-2,2-dimethylazetidin-3-yl]oxy-6-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-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-[(3R)-2,2-dimethylazetidin-3-yl]oxy-6-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-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-[(3R)-2,2-dimethylazetidin-3-yl]oxy-6-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is C[C@H](Oc1cc(O[C@@H]2CNC2(C)C)nc(-c2noc3c2CCC[C@@]32CCCc3ccc(N)c(C#N)c32)n1)[C@@H]1[C@@H](F)CCN1C.

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

The InChIKey is LHCGPHHORGXRGA-WRHLKGJVSA-N. The full InChI is InChI=1S/C33H40FN7O3/c1-18(29-22(34)11-14-41(29)4)42-25-15-26(43-24-17-37-32(24,2)3)39-31(38-25)28-20-8-6-13-33(30(20)44-40-28)12-5-7-19-9-10-23(36)21(16-35)27(19)33/h9-10,15,18,22,24,29,37H,5-8,11-14,17,36H2,1-4H3/t18-,22-,24+,29+,33+/m0/s1.

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

(7R)-2'-amino-3-[4-[(3R)-2,2-dimethylazetidin-3-yl]oxy-6-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile has a molecular weight of 601.73 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-2'-amino-3-[4-[(3R)-2,2-dimethylazetidin-3-yl]oxy-6-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is sourced from PubChem (CID 178044479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).