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

C30H34FN5O3 — CID 171641113

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

2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-5H-naphthalene]-1'-carbonitrile (PubChem CID 171641113) has the molecular formula C30H34FN5O3 and a molecular weight of 531.63 g/mol. Its IUPAC name is 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-5H-naphthalene]-1'-carbonitrile.

Molecular Properties

• Compound Name: 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-5H-naphthalene]-1'-carbonitrile
• PubChem CID: 171641113
• Molecular Formula: C30H34FN5O3
• Molecular Weight: 531.63 g/mol
• Exact Mass: 531.26
• IUPAC Name: 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-5H-naphthalene]-1'-carbonitrile
• SMILES: N#Cc1cccc2c1C1(C=CC2)Cc2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CCCOCC3)c2CO1
• InChI: InChI=1S/C30H34FN5O3/c31-23-15-29(8-3-11-36(29)18-23)20-38-28-33-25-16-30(9-2-7-21-5-1-6-22(17-32)26(21)30)39-19-24(25)27(34-28)35-10-4-13-37-14-12-35/h1-2,5-6,9,23H,3-4,7-8,10-16,18-20H2/t23-,29+,30?/m1/s1
• InChIKey: QDSQSQXZDDHFMY-PEWRRZDISA-N
• XLogP: 3.61
• TPSA: 83.74 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.63
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-5H-naphthalene]-1'-carbonitrile (CID 171641113) is 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-5H-naphthalene]-1'-carbonitrile.

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

The canonical SMILES for 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-5H-naphthalene]-1'-carbonitrile is N#Cc1cccc2c1C1(C=CC2)Cc2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CCCOCC3)c2CO1.

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

The InChIKey is QDSQSQXZDDHFMY-PEWRRZDISA-N. The full InChI is InChI=1S/C30H34FN5O3/c31-23-15-29(8-3-11-36(29)18-23)20-38-28-33-25-16-30(9-2-7-21-5-1-6-22(17-32)26(21)30)39-19-24(25)27(34-28)35-10-4-13-37-14-12-35/h1-2,5-6,9,23H,3-4,7-8,10-16,18-20H2/t23-,29+,30?/m1/s1.

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

2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-5H-naphthalene]-1'-carbonitrile has a molecular weight of 531.63 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-5H-naphthalene]-1'-carbonitrile is sourced from PubChem (CID 171641113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).