5-ethynyl-6-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(2-methoxyethyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-8-methylfuro[3,2-f]quinazolin-6-yl]naphthalen-2-ol

C39H38F3N5O4 — CID 178065510

About 5-ethynyl-6-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(2-methoxyethyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-8-methylfuro[3,2-f]quinazolin-6-yl]naphthalen-2-ol

5-ethynyl-6-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(2-methoxyethyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-8-methylfuro[3,2-f]quinazolin-6-yl]naphthalen-2-ol (PubChem CID 178065510) has the molecular formula C39H38F3N5O4 and a molecular weight of 697.76 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(2-methoxyethyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-8-methylfuro[3,2-f]quinazolin-6-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(2-methoxyethyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-8-methylfuro[3,2-f]quinazolin-6-yl]naphthalen-2-ol
• PubChem CID: 178065510
• Molecular Formula: C39H38F3N5O4
• Molecular Weight: 697.76 g/mol
• Exact Mass: 697.29
• IUPAC Name: 5-ethynyl-6-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(2-methoxyethyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-8-methylfuro[3,2-f]quinazolin-6-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5C6CC5CN(CCOC)C6)c4c4cc(C)oc34)c12
• InChI: InChI=1S/C39H38F3N5O4/c1-4-27-30(41)7-6-22-13-26(48)15-28(31(22)27)32-34(42)35-33(29-12-21(2)51-36(29)32)37(47-24-14-25(47)19-45(18-24)10-11-49-3)44-38(43-35)50-20-39-8-5-9-46(39)17-23(40)16-39/h1,6-7,12-13,15,23-25,48H,5,8-11,14,16-20H2,2-3H3/t23-,24?,25?,39+/m1/s1
• InChIKey: SGAUFXKUIDPOQB-LXCUSMRQSA-N
• XLogP: 6.33
• TPSA: 87.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.76
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
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 5-ethynyl-6-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(2-methoxyethyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-8-methylfuro[3,2-f]quinazolin-6-yl]naphthalen-2-ol?

The IUPAC name of 5-ethynyl-6-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(2-methoxyethyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-8-methylfuro[3,2-f]quinazolin-6-yl]naphthalen-2-ol (CID 178065510) is 5-ethynyl-6-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(2-methoxyethyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-8-methylfuro[3,2-f]quinazolin-6-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethynyl-6-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(2-methoxyethyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-8-methylfuro[3,2-f]quinazolin-6-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethynyl-6-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(2-methoxyethyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-8-methylfuro[3,2-f]quinazolin-6-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5C6CC5CN(CCOC)C6)c4c4cc(C)oc34)c12.

What is the InChIKey of 5-ethynyl-6-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(2-methoxyethyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-8-methylfuro[3,2-f]quinazolin-6-yl]naphthalen-2-ol?

The InChIKey is SGAUFXKUIDPOQB-LXCUSMRQSA-N. The full InChI is InChI=1S/C39H38F3N5O4/c1-4-27-30(41)7-6-22-13-26(48)15-28(31(22)27)32-34(42)35-33(29-12-21(2)51-36(29)32)37(47-24-14-25(47)19-45(18-24)10-11-49-3)44-38(43-35)50-20-39-8-5-9-46(39)17-23(40)16-39/h1,6-7,12-13,15,23-25,48H,5,8-11,14,16-20H2,2-3H3/t23-,24?,25?,39+/m1/s1.

What are the key properties of 5-ethynyl-6-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(2-methoxyethyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-8-methylfuro[3,2-f]quinazolin-6-yl]naphthalen-2-ol?

5-ethynyl-6-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(2-methoxyethyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-8-methylfuro[3,2-f]quinazolin-6-yl]naphthalen-2-ol has a molecular weight of 697.76 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-6-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(2-methoxyethyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-8-methylfuro[3,2-f]quinazolin-6-yl]naphthalen-2-ol is sourced from PubChem (CID 178065510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).