[8-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,8-diazaspiro[3.5]nonan-2-yl]-(1,2,4-triazol-1-yl)methanone

C38H35F3N8O3 — CID 171773146

About [8-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,8-diazaspiro[3.5]nonan-2-yl]-(1,2,4-triazol-1-yl)methanone

[8-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,8-diazaspiro[3.5]nonan-2-yl]-(1,2,4-triazol-1-yl)methanone (PubChem CID 171773146) has the molecular formula C38H35F3N8O3 and a molecular weight of 708.75 g/mol. Its IUPAC name is [8-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,8-diazaspiro[3.5]nonan-2-yl]-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

• Compound Name: [8-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,8-diazaspiro[3.5]nonan-2-yl]-(1,2,4-triazol-1-yl)methanone
• PubChem CID: 171773146
• Molecular Formula: C38H35F3N8O3
• Molecular Weight: 708.75 g/mol
• Exact Mass: 708.28
• IUPAC Name: [8-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,8-diazaspiro[3.5]nonan-2-yl]-(1,2,4-triazol-1-yl)methanone
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(N5CCCC6(CN(C(=O)n7cncn7)C6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C38H35F3N8O3/c1-2-26-30(40)8-5-23-13-25(50)14-29(31(23)26)27-6-7-28-33(32(27)41)44-35(52-20-38-10-4-12-48(38)16-24(39)15-38)45-34(28)46-11-3-9-37(17-46)18-47(19-37)36(51)49-22-42-21-43-49/h1,5-8,13-14,21-22,24,50H,3-4,9-12,15-20H2/t24-,38+/m1/s1
• InChIKey: HIRIFIPZQITCOJ-RJNCKGSUSA-N
• XLogP: 5.53
• TPSA: 112.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.75
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [8-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,8-diazaspiro[3.5]nonan-2-yl]-(1,2,4-triazol-1-yl)methanone?

The IUPAC name of [8-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,8-diazaspiro[3.5]nonan-2-yl]-(1,2,4-triazol-1-yl)methanone (CID 171773146) is [8-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,8-diazaspiro[3.5]nonan-2-yl]-(1,2,4-triazol-1-yl)methanone.

What is the SMILES notation for [8-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,8-diazaspiro[3.5]nonan-2-yl]-(1,2,4-triazol-1-yl)methanone?

The canonical SMILES for [8-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,8-diazaspiro[3.5]nonan-2-yl]-(1,2,4-triazol-1-yl)methanone is C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(N5CCCC6(CN(C(=O)n7cncn7)C6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of [8-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,8-diazaspiro[3.5]nonan-2-yl]-(1,2,4-triazol-1-yl)methanone?

The InChIKey is HIRIFIPZQITCOJ-RJNCKGSUSA-N. The full InChI is InChI=1S/C38H35F3N8O3/c1-2-26-30(40)8-5-23-13-25(50)14-29(31(23)26)27-6-7-28-33(32(27)41)44-35(52-20-38-10-4-12-48(38)16-24(39)15-38)45-34(28)46-11-3-9-37(17-46)18-47(19-37)36(51)49-22-42-21-43-49/h1,5-8,13-14,21-22,24,50H,3-4,9-12,15-20H2/t24-,38+/m1/s1.

What are the key properties of [8-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,8-diazaspiro[3.5]nonan-2-yl]-(1,2,4-triazol-1-yl)methanone?

[8-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,8-diazaspiro[3.5]nonan-2-yl]-(1,2,4-triazol-1-yl)methanone has a molecular weight of 708.75 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,8-diazaspiro[3.5]nonan-2-yl]-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 171773146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).