(1S,4S)-6-amino-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methyl-4'-(1,4-oxazepan-4-yl)spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-carbonitrile

C30H37FN6O4 — CID 171640577

About (1S,4S)-6-amino-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methyl-4'-(1,4-oxazepan-4-yl)spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-carbonitrile

(1S,4S)-6-amino-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methyl-4'-(1,4-oxazepan-4-yl)spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-carbonitrile (PubChem CID 171640577) has the molecular formula C30H37FN6O4 and a molecular weight of 564.66 g/mol. Its IUPAC name is (1S,4S)-6-amino-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methyl-4'-(1,4-oxazepan-4-yl)spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-carbonitrile.

Molecular Properties

• Compound Name: (1S,4S)-6-amino-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methyl-4'-(1,4-oxazepan-4-yl)spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-carbonitrile
• PubChem CID: 171640577
• Molecular Formula: C30H37FN6O4
• Molecular Weight: 564.66 g/mol
• Exact Mass: 564.29
• IUPAC Name: (1S,4S)-6-amino-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methyl-4'-(1,4-oxazepan-4-yl)spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-carbonitrile
• SMILES: C[C@@H]1OC[C@]2(Cc3nc(OCC45CCCN4C[C@H](F)C5)nc(N4CCCOCC4)c3CO2)c2c1ccc(N)c2C#N
• InChI: InChI=1S/C30H37FN6O4/c1-19-21-4-5-24(33)22(14-32)26(21)30(18-39-19)13-25-23(16-41-30)27(36-7-3-10-38-11-9-36)35-28(34-25)40-17-29-6-2-8-37(29)15-20(31)12-29/h4-5,19-20H,2-3,6-13,15-18,33H2,1H3/t19-,20+,29?,30+/m0/s1
• InChIKey: OSNLQDPPKIUPBO-YWEZCADKSA-N
• XLogP: 3.17
• TPSA: 118.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.66
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-6-amino-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methyl-4'-(1,4-oxazepan-4-yl)spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-carbonitrile?

The IUPAC name of (1S,4S)-6-amino-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methyl-4'-(1,4-oxazepan-4-yl)spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-carbonitrile (CID 171640577) is (1S,4S)-6-amino-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methyl-4'-(1,4-oxazepan-4-yl)spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-carbonitrile.

What is the SMILES notation for (1S,4S)-6-amino-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methyl-4'-(1,4-oxazepan-4-yl)spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-carbonitrile?

The canonical SMILES for (1S,4S)-6-amino-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methyl-4'-(1,4-oxazepan-4-yl)spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-carbonitrile is C[C@@H]1OC[C@]2(Cc3nc(OCC45CCCN4C[C@H](F)C5)nc(N4CCCOCC4)c3CO2)c2c1ccc(N)c2C#N.

What is the InChIKey of (1S,4S)-6-amino-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methyl-4'-(1,4-oxazepan-4-yl)spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-carbonitrile?

The InChIKey is OSNLQDPPKIUPBO-YWEZCADKSA-N. The full InChI is InChI=1S/C30H37FN6O4/c1-19-21-4-5-24(33)22(14-32)26(21)30(18-39-19)13-25-23(16-41-30)27(36-7-3-10-38-11-9-36)35-28(34-25)40-17-29-6-2-8-37(29)15-20(31)12-29/h4-5,19-20H,2-3,6-13,15-18,33H2,1H3/t19-,20+,29?,30+/m0/s1.

What are the key properties of (1S,4S)-6-amino-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methyl-4'-(1,4-oxazepan-4-yl)spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-carbonitrile?

(1S,4S)-6-amino-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methyl-4'-(1,4-oxazepan-4-yl)spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-carbonitrile has a molecular weight of 564.66 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S)-6-amino-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methyl-4'-(1,4-oxazepan-4-yl)spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-carbonitrile is sourced from PubChem (CID 171640577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).