4-[1-[2-(difluoromethyl)-6-azaspiro[3.5]nonan-6-yl]-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-6-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C40H37F5N4O3 — CID 178037723

About 4-[1-[2-(difluoromethyl)-6-azaspiro[3.5]nonan-6-yl]-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-6-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[1-[2-(difluoromethyl)-6-azaspiro[3.5]nonan-6-yl]-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-6-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 178037723) has the molecular formula C40H37F5N4O3 and a molecular weight of 716.75 g/mol. Its IUPAC name is 4-[1-[2-(difluoromethyl)-6-azaspiro[3.5]nonan-6-yl]-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-6-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[1-[2-(difluoromethyl)-6-azaspiro[3.5]nonan-6-yl]-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-6-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 178037723
• Molecular Formula: C40H37F5N4O3
• Molecular Weight: 716.75 g/mol
• Exact Mass: 716.28
• IUPAC Name: 4-[1-[2-(difluoromethyl)-6-azaspiro[3.5]nonan-6-yl]-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-6-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CCCC6(CC(C(F)F)C6)C5)c4c4cc(C)oc34)c12
• InChI: InChI=1S/C40H37F5N4O3/c1-3-26-29(42)7-6-22-13-25(50)14-27(30(22)26)31-33(43)34-32(28-12-21(2)52-35(28)31)37(48-10-4-8-39(19-48)15-23(16-39)36(44)45)47-38(46-34)51-20-40-9-5-11-49(40)18-24(41)17-40/h1,6-7,12-14,23-24,36,50H,4-5,8-11,15-20H2,2H3/t23?,24-,39?,40+/m1/s1
• InChIKey: JRMHGACMFOBQFX-OZGYJDLOSA-N
• XLogP: 8.69
• TPSA: 74.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.75
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(difluoromethyl)-6-azaspiro[3.5]nonan-6-yl]-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-6-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[1-[2-(difluoromethyl)-6-azaspiro[3.5]nonan-6-yl]-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-6-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 178037723) is 4-[1-[2-(difluoromethyl)-6-azaspiro[3.5]nonan-6-yl]-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-6-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[1-[2-(difluoromethyl)-6-azaspiro[3.5]nonan-6-yl]-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-6-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[1-[2-(difluoromethyl)-6-azaspiro[3.5]nonan-6-yl]-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-6-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CCCC6(CC(C(F)F)C6)C5)c4c4cc(C)oc34)c12.

What is the InChIKey of 4-[1-[2-(difluoromethyl)-6-azaspiro[3.5]nonan-6-yl]-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-6-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is JRMHGACMFOBQFX-OZGYJDLOSA-N. The full InChI is InChI=1S/C40H37F5N4O3/c1-3-26-29(42)7-6-22-13-25(50)14-27(30(22)26)31-33(43)34-32(28-12-21(2)52-35(28)31)37(48-10-4-8-39(19-48)15-23(16-39)36(44)45)47-38(46-34)51-20-40-9-5-11-49(40)18-24(41)17-40/h1,6-7,12-14,23-24,36,50H,4-5,8-11,15-20H2,2H3/t23?,24-,39?,40+/m1/s1.

What are the key properties of 4-[1-[2-(difluoromethyl)-6-azaspiro[3.5]nonan-6-yl]-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-6-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[1-[2-(difluoromethyl)-6-azaspiro[3.5]nonan-6-yl]-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-6-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 716.75 g/mol, XLogP of 8.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-(difluoromethyl)-6-azaspiro[3.5]nonan-6-yl]-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-6-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 178037723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).