(5'S,7S)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methyl-4-[(1R,6R)-3-oxa-7-azabicyclo[4.2.0]octan-7-yl]spiro[1,4,5,8-tetrahydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile

C32H41FN6O3 — CID 176712447

About (5'S,7S)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methyl-4-[(1R,6R)-3-oxa-7-azabicyclo[4.2.0]octan-7-yl]spiro[1,4,5,8-tetrahydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile

(5'S,7S)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methyl-4-[(1R,6R)-3-oxa-7-azabicyclo[4.2.0]octan-7-yl]spiro[1,4,5,8-tetrahydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (PubChem CID 176712447) has the molecular formula C32H41FN6O3 and a molecular weight of 576.72 g/mol. Its IUPAC name is (5'S,7S)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methyl-4-[(1R,6R)-3-oxa-7-azabicyclo[4.2.0]octan-7-yl]spiro[1,4,5,8-tetrahydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile.

Molecular Properties

• Compound Name: (5'S,7S)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methyl-4-[(1R,6R)-3-oxa-7-azabicyclo[4.2.0]octan-7-yl]spiro[1,4,5,8-tetrahydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• PubChem CID: 176712447
• Molecular Formula: C32H41FN6O3
• Molecular Weight: 576.72 g/mol
• Exact Mass: 576.32
• IUPAC Name: (5'S,7S)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methyl-4-[(1R,6R)-3-oxa-7-azabicyclo[4.2.0]octan-7-yl]spiro[1,4,5,8-tetrahydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• SMILES: C[C@H]1CC[C@]2(CC3=C(CO2)C(N2C[C@H]4COCC[C@H]42)N=C(OC[C@@]24CCCN2C[C@H](F)C4)N3)c2c1ccc(N)c2C#N
• InChI: InChI=1S/C32H41FN6O3/c1-19-5-8-32(28-22(19)3-4-25(35)23(28)13-34)12-26-24(17-42-32)29(39-14-20-16-40-10-6-27(20)39)37-30(36-26)41-18-31-7-2-9-38(31)15-21(33)11-31/h3-4,19-21,27,29H,2,5-12,14-18,35H2,1H3,(H,36,37)/t19-,20-,21+,27+,29?,31-,32-/m0/s1
• InChIKey: DEHXLUKDWGGVHE-SMWQTTEBSA-N
• XLogP: 3.51
• TPSA: 108.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.72
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5'S,7S)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methyl-4-[(1R,6R)-3-oxa-7-azabicyclo[4.2.0]octan-7-yl]spiro[1,4,5,8-tetrahydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The IUPAC name of (5'S,7S)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methyl-4-[(1R,6R)-3-oxa-7-azabicyclo[4.2.0]octan-7-yl]spiro[1,4,5,8-tetrahydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (CID 176712447) is (5'S,7S)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methyl-4-[(1R,6R)-3-oxa-7-azabicyclo[4.2.0]octan-7-yl]spiro[1,4,5,8-tetrahydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile.

What is the SMILES notation for (5'S,7S)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methyl-4-[(1R,6R)-3-oxa-7-azabicyclo[4.2.0]octan-7-yl]spiro[1,4,5,8-tetrahydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The canonical SMILES for (5'S,7S)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methyl-4-[(1R,6R)-3-oxa-7-azabicyclo[4.2.0]octan-7-yl]spiro[1,4,5,8-tetrahydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is C[C@H]1CC[C@]2(CC3=C(CO2)C(N2C[C@H]4COCC[C@H]42)N=C(OC[C@@]24CCCN2C[C@H](F)C4)N3)c2c1ccc(N)c2C#N.

What is the InChIKey of (5'S,7S)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methyl-4-[(1R,6R)-3-oxa-7-azabicyclo[4.2.0]octan-7-yl]spiro[1,4,5,8-tetrahydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The InChIKey is DEHXLUKDWGGVHE-SMWQTTEBSA-N. The full InChI is InChI=1S/C32H41FN6O3/c1-19-5-8-32(28-22(19)3-4-25(35)23(28)13-34)12-26-24(17-42-32)29(39-14-20-16-40-10-6-27(20)39)37-30(36-26)41-18-31-7-2-9-38(31)15-21(33)11-31/h3-4,19-21,27,29H,2,5-12,14-18,35H2,1H3,(H,36,37)/t19-,20-,21+,27+,29?,31-,32-/m0/s1.

What are the key properties of (5'S,7S)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methyl-4-[(1R,6R)-3-oxa-7-azabicyclo[4.2.0]octan-7-yl]spiro[1,4,5,8-tetrahydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

(5'S,7S)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methyl-4-[(1R,6R)-3-oxa-7-azabicyclo[4.2.0]octan-7-yl]spiro[1,4,5,8-tetrahydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile has a molecular weight of 576.72 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5'S,7S)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methyl-4-[(1R,6R)-3-oxa-7-azabicyclo[4.2.0]octan-7-yl]spiro[1,4,5,8-tetrahydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is sourced from PubChem (CID 176712447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).