1-[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]azepane-3,6-diol

C30H40FN5O4 — CID 171640485

About 1-[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]azepane-3,6-diol

1-[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]azepane-3,6-diol (PubChem CID 171640485) has the molecular formula C30H40FN5O4 and a molecular weight of 553.68 g/mol. Its IUPAC name is 1-[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]azepane-3,6-diol.

Molecular Properties

• Compound Name: 1-[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]azepane-3,6-diol
• PubChem CID: 171640485
• Molecular Formula: C30H40FN5O4
• Molecular Weight: 553.68 g/mol
• Exact Mass: 553.31
• IUPAC Name: 1-[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]azepane-3,6-diol
• SMILES: Nc1ccc2c(c1)C1(CCC2)Cc2nc(OCC34CCCN3CC(F)C4)nc(N3CC(O)CCC(O)C3)c2CO1
• InChI: InChI=1S/C30H40FN5O4/c31-20-12-29(8-2-10-36(29)14-20)18-39-28-33-26-13-30(9-1-3-19-4-5-21(32)11-25(19)30)40-17-24(26)27(34-28)35-15-22(37)6-7-23(38)16-35/h4-5,11,20,22-23,37-38H,1-3,6-10,12-18,32H2
• InChIKey: CDSFKOULUIQUPC-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.68
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	3
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 1-[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]azepane-3,6-diol?

The IUPAC name of 1-[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]azepane-3,6-diol (CID 171640485) is 1-[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]azepane-3,6-diol.

What is the SMILES notation for 1-[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]azepane-3,6-diol?

The canonical SMILES for 1-[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]azepane-3,6-diol is Nc1ccc2c(c1)C1(CCC2)Cc2nc(OCC34CCCN3CC(F)C4)nc(N3CC(O)CCC(O)C3)c2CO1.

What is the InChIKey of 1-[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]azepane-3,6-diol?

The InChIKey is CDSFKOULUIQUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN5O4/c31-20-12-29(8-2-10-36(29)14-20)18-39-28-33-26-13-30(9-1-3-19-4-5-21(32)11-25(19)30)40-17-24(26)27(34-28)35-15-22(37)6-7-23(38)16-35/h4-5,11,20,22-23,37-38H,1-3,6-10,12-18,32H2.

What are the key properties of 1-[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]azepane-3,6-diol?

1-[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]azepane-3,6-diol has a molecular weight of 553.68 g/mol, XLogP of 2.64, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[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]azepane-3,6-diol is sourced from PubChem (CID 171640485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).