(5'S,7S)-2'-amino-4-[(4R)-4-cyanoazepan-1-yl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile

C33H40FN7O2 — CID 176712907

About (5'S,7S)-2'-amino-4-[(4R)-4-cyanoazepan-1-yl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile

(5'S,7S)-2'-amino-4-[(4R)-4-cyanoazepan-1-yl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (PubChem CID 176712907) has the molecular formula C33H40FN7O2 and a molecular weight of 585.73 g/mol. Its IUPAC name is (5'S,7S)-2'-amino-4-[(4R)-4-cyanoazepan-1-yl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile.

Molecular Properties

• Compound Name: (5'S,7S)-2'-amino-4-[(4R)-4-cyanoazepan-1-yl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• PubChem CID: 176712907
• Molecular Formula: C33H40FN7O2
• Molecular Weight: 585.73 g/mol
• Exact Mass: 585.32
• IUPAC Name: (5'S,7S)-2'-amino-4-[(4R)-4-cyanoazepan-1-yl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• SMILES: C[C@H]1CC[C@]2(Cc3nc(OCC45CCCN4C[C@H](F)C5)nc(N4CCC[C@@H](C#N)CC4)c3CO2)c2c1ccc(N)c2C#N
• InChI: InChI=1S/C33H40FN7O2/c1-21-7-10-33(29-24(21)5-6-27(37)25(29)17-36)15-28-26(19-43-33)30(40-11-2-4-22(16-35)8-13-40)39-31(38-28)42-20-32-9-3-12-41(32)18-23(34)14-32/h5-6,21-23H,2-4,7-15,18-20,37H2,1H3/t21-,22+,23+,32?,33-/m0/s1
• InChIKey: NWVHCBTZYXKQBO-RDONHTJNSA-N
• XLogP: 4.88
• TPSA: 124.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.73
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
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-4-[(4R)-4-cyanoazepan-1-yl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The IUPAC name of (5'S,7S)-2'-amino-4-[(4R)-4-cyanoazepan-1-yl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (CID 176712907) is (5'S,7S)-2'-amino-4-[(4R)-4-cyanoazepan-1-yl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile.

What is the SMILES notation for (5'S,7S)-2'-amino-4-[(4R)-4-cyanoazepan-1-yl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The canonical SMILES for (5'S,7S)-2'-amino-4-[(4R)-4-cyanoazepan-1-yl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is C[C@H]1CC[C@]2(Cc3nc(OCC45CCCN4C[C@H](F)C5)nc(N4CCC[C@@H](C#N)CC4)c3CO2)c2c1ccc(N)c2C#N.

What is the InChIKey of (5'S,7S)-2'-amino-4-[(4R)-4-cyanoazepan-1-yl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The InChIKey is NWVHCBTZYXKQBO-RDONHTJNSA-N. The full InChI is InChI=1S/C33H40FN7O2/c1-21-7-10-33(29-24(21)5-6-27(37)25(29)17-36)15-28-26(19-43-33)30(40-11-2-4-22(16-35)8-13-40)39-31(38-28)42-20-32-9-3-12-41(32)18-23(34)14-32/h5-6,21-23H,2-4,7-15,18-20,37H2,1H3/t21-,22+,23+,32?,33-/m0/s1.

What are the key properties of (5'S,7S)-2'-amino-4-[(4R)-4-cyanoazepan-1-yl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

(5'S,7S)-2'-amino-4-[(4R)-4-cyanoazepan-1-yl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile has a molecular weight of 585.73 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5'S,7S)-2'-amino-4-[(4R)-4-cyanoazepan-1-yl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is sourced from PubChem (CID 176712907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).