[1-[(4R)-6-amino-5-cyano-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepan-4-yl] cyanate

C32H38FN7O3 — CID 171640531

About [1-[(4R)-6-amino-5-cyano-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepan-4-yl] cyanate

[1-[(4R)-6-amino-5-cyano-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepan-4-yl] cyanate (PubChem CID 171640531) has the molecular formula C32H38FN7O3 and a molecular weight of 587.70 g/mol. Its IUPAC name is [1-[(4R)-6-amino-5-cyano-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepan-4-yl] cyanate.

Molecular Properties

• Compound Name: [1-[(4R)-6-amino-5-cyano-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepan-4-yl] cyanate
• PubChem CID: 171640531
• Molecular Formula: C32H38FN7O3
• Molecular Weight: 587.70 g/mol
• Exact Mass: 587.30
• IUPAC Name: [1-[(4R)-6-amino-5-cyano-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepan-4-yl] cyanate
• SMILES: N#COC1CCCN(c2nc(OCC34CCCN3C[C@H](F)C4)nc3c2CO[C@]2(CCCc4ccc(N)c(C#N)c42)C3)CC1
• InChI: InChI=1S/C32H38FN7O3/c33-22-14-31(9-3-12-40(31)17-22)19-41-30-37-27-15-32(10-1-4-21-6-7-26(36)24(16-34)28(21)32)43-18-25(27)29(38-30)39-11-2-5-23(8-13-39)42-20-35/h6-7,22-23H,1-5,8-15,17-19,36H2/t22-,23?,31?,32-/m1/s1
• InChIKey: RWQSAJSFDWXZJP-DOSSPLCPSA-N
• XLogP: 4.05
• TPSA: 133.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.70
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(4R)-6-amino-5-cyano-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepan-4-yl] cyanate?

The IUPAC name of [1-[(4R)-6-amino-5-cyano-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepan-4-yl] cyanate (CID 171640531) is [1-[(4R)-6-amino-5-cyano-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepan-4-yl] cyanate.

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

The canonical SMILES for [1-[(4R)-6-amino-5-cyano-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepan-4-yl] cyanate is N#COC1CCCN(c2nc(OCC34CCCN3C[C@H](F)C4)nc3c2CO[C@]2(CCCc4ccc(N)c(C#N)c42)C3)CC1.

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

The InChIKey is RWQSAJSFDWXZJP-DOSSPLCPSA-N. The full InChI is InChI=1S/C32H38FN7O3/c33-22-14-31(9-3-12-40(31)17-22)19-41-30-37-27-15-32(10-1-4-21-6-7-26(36)24(16-34)28(21)32)43-18-25(27)29(38-30)39-11-2-5-23(8-13-39)42-20-35/h6-7,22-23H,1-5,8-15,17-19,36H2/t22-,23?,31?,32-/m1/s1.

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

[1-[(4R)-6-amino-5-cyano-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepan-4-yl] cyanate has a molecular weight of 587.70 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(4R)-6-amino-5-cyano-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepan-4-yl] cyanate is sourced from PubChem (CID 171640531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).