8-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-1,8-diazaspiro[3.5]nonan-2-one

C37H34F3N7O3 — CID 178037815

About 8-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-1,8-diazaspiro[3.5]nonan-2-one

8-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-1,8-diazaspiro[3.5]nonan-2-one (PubChem CID 178037815) has the molecular formula C37H34F3N7O3 and a molecular weight of 681.72 g/mol. Its IUPAC name is 8-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-1,8-diazaspiro[3.5]nonan-2-one.

Molecular Properties

• Compound Name: 8-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-1,8-diazaspiro[3.5]nonan-2-one
• PubChem CID: 178037815
• Molecular Formula: C37H34F3N7O3
• Molecular Weight: 681.72 g/mol
• Exact Mass: 681.27
• IUPAC Name: 8-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-1,8-diazaspiro[3.5]nonan-2-one
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(F)c4nc(OCC56CCCN5C[C@H](F)C6)nc(N5CCCC6(CC(=O)N6)C5)c4c4cn(C)nc34)c12
• InChI: InChI=1S/C37H34F3N7O3/c1-3-23-26(39)7-6-20-12-22(48)13-24(28(20)23)29-31(40)33-30(25-17-45(2)44-32(25)29)34(46-10-4-8-36(18-46)15-27(49)43-36)42-35(41-33)50-19-37-9-5-11-47(37)16-21(38)14-37/h1,6-7,12-13,17,21,48H,4-5,8-11,14-16,18-19H2,2H3,(H,43,49)/t21-,36?,37?/m1/s1
• InChIKey: CNEYMTYUHGDCQQ-HTGRVPCLSA-N
• XLogP: 5.12
• TPSA: 108.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.72
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-1,8-diazaspiro[3.5]nonan-2-one?

The IUPAC name of 8-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-1,8-diazaspiro[3.5]nonan-2-one (CID 178037815) is 8-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-1,8-diazaspiro[3.5]nonan-2-one.

What is the SMILES notation for 8-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-1,8-diazaspiro[3.5]nonan-2-one?

The canonical SMILES for 8-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-1,8-diazaspiro[3.5]nonan-2-one is C#Cc1c(F)ccc2cc(O)cc(-c3c(F)c4nc(OCC56CCCN5C[C@H](F)C6)nc(N5CCCC6(CC(=O)N6)C5)c4c4cn(C)nc34)c12.

What is the InChIKey of 8-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-1,8-diazaspiro[3.5]nonan-2-one?

The InChIKey is CNEYMTYUHGDCQQ-HTGRVPCLSA-N. The full InChI is InChI=1S/C37H34F3N7O3/c1-3-23-26(39)7-6-20-12-22(48)13-24(28(20)23)29-31(40)33-30(25-17-45(2)44-32(25)29)34(46-10-4-8-36(18-46)15-27(49)43-36)42-35(41-33)50-19-37-9-5-11-47(37)16-21(38)14-37/h1,6-7,12-13,17,21,48H,4-5,8-11,14-16,18-19H2,2H3,(H,43,49)/t21-,36?,37?/m1/s1.

What are the key properties of 8-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-1,8-diazaspiro[3.5]nonan-2-one?

8-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-1,8-diazaspiro[3.5]nonan-2-one has a molecular weight of 681.72 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-1,8-diazaspiro[3.5]nonan-2-one is sourced from PubChem (CID 178037815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).