(7R)-2'-amino-3-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-[(2S,4R)-4-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

C34H42FN7O4 — CID 178044472

About (7R)-2'-amino-3-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-[(2S,4R)-4-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-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-[(2S,4R)-4-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 178044472) has the molecular formula C34H42FN7O4 and a molecular weight of 631.75 g/mol. Its IUPAC name is (7R)-2'-amino-3-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-[(2S,4R)-4-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-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-[(2S,4R)-4-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: 178044472
• Molecular Formula: C34H42FN7O4
• Molecular Weight: 631.75 g/mol
• Exact Mass: 631.33
• IUPAC Name: (7R)-2'-amino-3-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-[(2S,4R)-4-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(OCC2(N(C)C)COC2)nc(-c2noc3c2CCC[C@@]32CCCc3ccc(N)c(C#N)c32)n1)[C@@H]1C[C@@H](F)CN1C
• InChI: InChI=1S/C34H42FN7O4/c1-20(26-13-22(35)16-42(26)4)45-28-14-27(44-19-33(41(2)3)17-43-18-33)38-32(39-28)30-23-8-6-12-34(31(23)46-40-30)11-5-7-21-9-10-25(37)24(15-36)29(21)34/h9-10,14,20,22,26H,5-8,11-13,16-19,37H2,1-4H3/t20-,22+,26-,34+/m0/s1
• InChIKey: HJMCVZGNBSYMAR-SHMHNFFJSA-N
• XLogP: 4.06
• TPSA: 135.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.75
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
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-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-[(2S,4R)-4-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-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-[(2S,4R)-4-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 178044472) is (7R)-2'-amino-3-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-[(2S,4R)-4-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-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-[(2S,4R)-4-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-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-[(2S,4R)-4-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(OCC2(N(C)C)COC2)nc(-c2noc3c2CCC[C@@]32CCCc3ccc(N)c(C#N)c32)n1)[C@@H]1C[C@@H](F)CN1C.

What is the InChIKey of (7R)-2'-amino-3-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-[(2S,4R)-4-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 HJMCVZGNBSYMAR-SHMHNFFJSA-N. The full InChI is InChI=1S/C34H42FN7O4/c1-20(26-13-22(35)16-42(26)4)45-28-14-27(44-19-33(41(2)3)17-43-18-33)38-32(39-28)30-23-8-6-12-34(31(23)46-40-30)11-5-7-21-9-10-25(37)24(15-36)29(21)34/h9-10,14,20,22,26H,5-8,11-13,16-19,37H2,1-4H3/t20-,22+,26-,34+/m0/s1.

What are the key properties of (7R)-2'-amino-3-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-[(2S,4R)-4-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-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-[(2S,4R)-4-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 631.75 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-2'-amino-3-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-[(2S,4R)-4-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 178044472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).