2-[4-[6-amino-2'-[(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]-1,4-oxazepan-6-yl]acetonitrile

C31H39FN6O3 — CID 171640666

About 2-[4-[6-amino-2'-[(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]-1,4-oxazepan-6-yl]acetonitrile

2-[4-[6-amino-2'-[(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]-1,4-oxazepan-6-yl]acetonitrile (PubChem CID 171640666) has the molecular formula C31H39FN6O3 and a molecular weight of 562.69 g/mol. Its IUPAC name is 2-[4-[6-amino-2'-[(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]-1,4-oxazepan-6-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[6-amino-2'-[(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]-1,4-oxazepan-6-yl]acetonitrile
• PubChem CID: 171640666
• Molecular Formula: C31H39FN6O3
• Molecular Weight: 562.69 g/mol
• Exact Mass: 562.31
• IUPAC Name: 2-[4-[6-amino-2'-[(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]-1,4-oxazepan-6-yl]acetonitrile
• SMILES: N#CCC1COCCN(c2nc(OCC34CCCN3CC(F)C4)nc3c2COC2(CCCc4ccc(N)cc42)C3)C1
• InChI: InChI=1S/C31H39FN6O3/c32-23-14-30(7-2-10-38(30)17-23)20-40-29-35-27-15-31(8-1-3-22-4-5-24(34)13-26(22)31)41-19-25(27)28(36-29)37-11-12-39-18-21(16-37)6-9-33/h4-5,13,21,23H,1-3,6-8,10-12,14-20,34H2
• InChIKey: FSHMOKKSLWDTKK-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 109.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.69
LogP ≤ 5	3.68
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 2-[4-[6-amino-2'-[(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]-1,4-oxazepan-6-yl]acetonitrile?

The IUPAC name of 2-[4-[6-amino-2'-[(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]-1,4-oxazepan-6-yl]acetonitrile (CID 171640666) is 2-[4-[6-amino-2'-[(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]-1,4-oxazepan-6-yl]acetonitrile.

What is the SMILES notation for 2-[4-[6-amino-2'-[(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]-1,4-oxazepan-6-yl]acetonitrile?

The canonical SMILES for 2-[4-[6-amino-2'-[(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]-1,4-oxazepan-6-yl]acetonitrile is N#CCC1COCCN(c2nc(OCC34CCCN3CC(F)C4)nc3c2COC2(CCCc4ccc(N)cc42)C3)C1.

What is the InChIKey of 2-[4-[6-amino-2'-[(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]-1,4-oxazepan-6-yl]acetonitrile?

The InChIKey is FSHMOKKSLWDTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN6O3/c32-23-14-30(7-2-10-38(30)17-23)20-40-29-35-27-15-31(8-1-3-22-4-5-24(34)13-26(22)31)41-19-25(27)28(36-29)37-11-12-39-18-21(16-37)6-9-33/h4-5,13,21,23H,1-3,6-8,10-12,14-20,34H2.

What are the key properties of 2-[4-[6-amino-2'-[(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]-1,4-oxazepan-6-yl]acetonitrile?

2-[4-[6-amino-2'-[(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]-1,4-oxazepan-6-yl]acetonitrile has a molecular weight of 562.69 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-amino-2'-[(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]-1,4-oxazepan-6-yl]acetonitrile is sourced from PubChem (CID 171640666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).