(7R)-2'-amino-3-[4-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile

C34H41FN8O3 — CID 178044546

About (7R)-2'-amino-3-[4-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)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-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (PubChem CID 178044546) has the molecular formula C34H41FN8O3 and a molecular weight of 628.75 g/mol. Its IUPAC name is (7R)-2'-amino-3-[4-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)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-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• PubChem CID: 178044546
• Molecular Formula: C34H41FN8O3
• Molecular Weight: 628.75 g/mol
• Exact Mass: 628.33
• IUPAC Name: (7R)-2'-amino-3-[4-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)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(N2CCNC3(COC3)C2)nc(-c2noc3c2CCC[C@@]32CCCc3ccc(N)c(C#N)c32)n1)[C@@H]1[C@@H](F)CCN1C
• InChI: InChI=1S/C34H41FN8O3/c1-20(30-24(35)9-13-42(30)2)45-27-15-26(43-14-12-38-33(17-43)18-44-19-33)39-32(40-27)29-22-6-4-11-34(31(22)46-41-29)10-3-5-21-7-8-25(37)23(16-36)28(21)34/h7-8,15,20,24,30,38H,3-6,9-14,17-19,37H2,1-2H3/t20-,24-,30+,34+/m0/s1
• InChIKey: JTNRXBHIRULWAW-OREPCQOTSA-N
• XLogP: 3.53
• TPSA: 138.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.75
LogP ≤ 5	3.53
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-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)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-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (CID 178044546) is (7R)-2'-amino-3-[4-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)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-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)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-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)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(N2CCNC3(COC3)C2)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-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The InChIKey is JTNRXBHIRULWAW-OREPCQOTSA-N. The full InChI is InChI=1S/C34H41FN8O3/c1-20(30-24(35)9-13-42(30)2)45-27-15-26(43-14-12-38-33(17-43)18-44-19-33)39-32(40-27)29-22-6-4-11-34(31(22)46-41-29)10-3-5-21-7-8-25(37)23(16-36)28(21)34/h7-8,15,20,24,30,38H,3-6,9-14,17-19,37H2,1-2H3/t20-,24-,30+,34+/m0/s1.

What are the key properties of (7R)-2'-amino-3-[4-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)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-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)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 628.75 g/mol, XLogP of 3.53, 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-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)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 178044546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).