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

C30H40FN5O2 — CID 171640543

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

4-(azepan-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-amine (PubChem CID 171640543) has the molecular formula C30H40FN5O2 and a molecular weight of 521.68 g/mol. Its IUPAC name is 4-(azepan-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-amine.

Molecular Properties

• Compound Name: 4-(azepan-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-amine
• PubChem CID: 171640543
• Molecular Formula: C30H40FN5O2
• Molecular Weight: 521.68 g/mol
• Exact Mass: 521.32
• IUPAC Name: 4-(azepan-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-amine
• SMILES: Nc1ccc2c(c1)C1(CCC2)Cc2nc(OCC34CCCN3CC(F)C4)nc(N3CCCCCC3)c2CO1
• InChI: InChI=1S/C30H40FN5O2/c31-22-16-29(10-6-14-36(29)18-22)20-37-28-33-26-17-30(11-5-7-21-8-9-23(32)15-25(21)30)38-19-24(26)27(34-28)35-12-3-1-2-4-13-35/h8-9,15,22H,1-7,10-14,16-20,32H2
• InChIKey: VUEKUYOKSVBSEU-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 76.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.68
LogP ≤ 5	4.70
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 4-(azepan-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-amine?

The IUPAC name of 4-(azepan-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-amine (CID 171640543) is 4-(azepan-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-amine.

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

The canonical SMILES for 4-(azepan-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-amine is Nc1ccc2c(c1)C1(CCC2)Cc2nc(OCC34CCCN3CC(F)C4)nc(N3CCCCCC3)c2CO1.

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

The InChIKey is VUEKUYOKSVBSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN5O2/c31-22-16-29(10-6-14-36(29)18-22)20-37-28-33-26-17-30(11-5-7-21-8-9-23(32)15-25(21)30)38-19-24(26)27(34-28)35-12-3-1-2-4-13-35/h8-9,15,22H,1-7,10-14,16-20,32H2.

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

4-(azepan-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-amine has a molecular weight of 521.68 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azepan-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-amine is sourced from PubChem (CID 171640543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).