3-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-b]pyridine-7,8'-6,7-dihydro-5H-naphthalene]-2'-amine

C30H38F2N4O3 — CID 176954907

About 3-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-b]pyridine-7,8'-6,7-dihydro-5H-naphthalene]-2'-amine

3-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-b]pyridine-7,8'-6,7-dihydro-5H-naphthalene]-2'-amine (PubChem CID 176954907) has the molecular formula C30H38F2N4O3 and a molecular weight of 540.66 g/mol. Its IUPAC name is 3-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-b]pyridine-7,8'-6,7-dihydro-5H-naphthalene]-2'-amine.

Molecular Properties

• Compound Name: 3-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-b]pyridine-7,8'-6,7-dihydro-5H-naphthalene]-2'-amine
• PubChem CID: 176954907
• Molecular Formula: C30H38F2N4O3
• Molecular Weight: 540.66 g/mol
• Exact Mass: 540.29
• IUPAC Name: 3-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-b]pyridine-7,8'-6,7-dihydro-5H-naphthalene]-2'-amine
• SMILES: Nc1ccc2c(c1)C1(CCC2)Cc2nc(OCC34CCCN3CC(F)C4)c(F)c(N3CCCOCC3)c2CO1
• InChI: InChI=1S/C30H38F2N4O3/c31-21-15-29(7-2-10-36(29)17-21)19-38-28-26(32)27(35-9-3-12-37-13-11-35)23-18-39-30(16-25(23)34-28)8-1-4-20-5-6-22(33)14-24(20)30/h5-6,14,21H,1-4,7-13,15-19,33H2
• InChIKey: ZOYUJWHXKXSFMV-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 73.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.66
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-b]pyridine-7,8'-6,7-dihydro-5H-naphthalene]-2'-amine?

The IUPAC name of 3-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-b]pyridine-7,8'-6,7-dihydro-5H-naphthalene]-2'-amine (CID 176954907) is 3-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-b]pyridine-7,8'-6,7-dihydro-5H-naphthalene]-2'-amine.

What is the SMILES notation for 3-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-b]pyridine-7,8'-6,7-dihydro-5H-naphthalene]-2'-amine?

The canonical SMILES for 3-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-b]pyridine-7,8'-6,7-dihydro-5H-naphthalene]-2'-amine is Nc1ccc2c(c1)C1(CCC2)Cc2nc(OCC34CCCN3CC(F)C4)c(F)c(N3CCCOCC3)c2CO1.

What is the InChIKey of 3-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-b]pyridine-7,8'-6,7-dihydro-5H-naphthalene]-2'-amine?

The InChIKey is ZOYUJWHXKXSFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F2N4O3/c31-21-15-29(7-2-10-36(29)17-21)19-38-28-26(32)27(35-9-3-12-37-13-11-35)23-18-39-30(16-25(23)34-28)8-1-4-20-5-6-22(33)14-24(20)30/h5-6,14,21H,1-4,7-13,15-19,33H2.

What are the key properties of 3-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-b]pyridine-7,8'-6,7-dihydro-5H-naphthalene]-2'-amine?

3-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-b]pyridine-7,8'-6,7-dihydro-5H-naphthalene]-2'-amine has a molecular weight of 540.66 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-b]pyridine-7,8'-6,7-dihydro-5H-naphthalene]-2'-amine is sourced from PubChem (CID 176954907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).