4-(8-ethynyl-7-fluoronaphthalen-1-yl)-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-[(1S,5R)-8-(2-methoxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methylpyrazolo[4,3-f]quinazoline

C39H40F3N7O2 — CID 178065583

About 4-(8-ethynyl-7-fluoronaphthalen-1-yl)-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-[(1S,5R)-8-(2-methoxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methylpyrazolo[4,3-f]quinazoline

4-(8-ethynyl-7-fluoronaphthalen-1-yl)-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-[(1S,5R)-8-(2-methoxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methylpyrazolo[4,3-f]quinazoline (PubChem CID 178065583) has the molecular formula C39H40F3N7O2 and a molecular weight of 695.79 g/mol. Its IUPAC name is 4-(8-ethynyl-7-fluoronaphthalen-1-yl)-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-[(1S,5R)-8-(2-methoxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methylpyrazolo[4,3-f]quinazoline.

Molecular Properties

• Compound Name: 4-(8-ethynyl-7-fluoronaphthalen-1-yl)-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-[(1S,5R)-8-(2-methoxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methylpyrazolo[4,3-f]quinazoline
• PubChem CID: 178065583
• Molecular Formula: C39H40F3N7O2
• Molecular Weight: 695.79 g/mol
• Exact Mass: 695.32
• IUPAC Name: 4-(8-ethynyl-7-fluoronaphthalen-1-yl)-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-[(1S,5R)-8-(2-methoxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methylpyrazolo[4,3-f]quinazoline
• SMILES: C#Cc1c(F)ccc2cccc(-c3c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5C[C@H]6CC[C@@H](C5)N6CCOC)c4c4cn(C)nc34)c12
• InChI: InChI=1S/C39H40F3N7O2/c1-4-27-30(41)12-9-23-7-5-8-28(31(23)27)32-34(42)36-33(29-21-46(2)45-35(29)32)37(47-19-25-10-11-26(20-47)49(25)15-16-50-3)44-38(43-36)51-22-39-13-6-14-48(39)18-24(40)17-39/h1,5,7-9,12,21,24-26H,6,10-11,13-20,22H2,2-3H3/t24-,25-,26+,39+/m1/s1
• InChIKey: QOYTWQUNHPZPBT-WYGSTDFUSA-N
• XLogP: 5.85
• TPSA: 71.78 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.79
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
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 4-(8-ethynyl-7-fluoronaphthalen-1-yl)-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-[(1S,5R)-8-(2-methoxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methylpyrazolo[4,3-f]quinazoline?

The IUPAC name of 4-(8-ethynyl-7-fluoronaphthalen-1-yl)-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-[(1S,5R)-8-(2-methoxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methylpyrazolo[4,3-f]quinazoline (CID 178065583) is 4-(8-ethynyl-7-fluoronaphthalen-1-yl)-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-[(1S,5R)-8-(2-methoxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methylpyrazolo[4,3-f]quinazoline.

What is the SMILES notation for 4-(8-ethynyl-7-fluoronaphthalen-1-yl)-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-[(1S,5R)-8-(2-methoxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methylpyrazolo[4,3-f]quinazoline?

The canonical SMILES for 4-(8-ethynyl-7-fluoronaphthalen-1-yl)-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-[(1S,5R)-8-(2-methoxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methylpyrazolo[4,3-f]quinazoline is C#Cc1c(F)ccc2cccc(-c3c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5C[C@H]6CC[C@@H](C5)N6CCOC)c4c4cn(C)nc34)c12.

What is the InChIKey of 4-(8-ethynyl-7-fluoronaphthalen-1-yl)-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-[(1S,5R)-8-(2-methoxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methylpyrazolo[4,3-f]quinazoline?

The InChIKey is QOYTWQUNHPZPBT-WYGSTDFUSA-N. The full InChI is InChI=1S/C39H40F3N7O2/c1-4-27-30(41)12-9-23-7-5-8-28(31(23)27)32-34(42)36-33(29-21-46(2)45-35(29)32)37(47-19-25-10-11-26(20-47)49(25)15-16-50-3)44-38(43-36)51-22-39-13-6-14-48(39)18-24(40)17-39/h1,5,7-9,12,21,24-26H,6,10-11,13-20,22H2,2-3H3/t24-,25-,26+,39+/m1/s1.

What are the key properties of 4-(8-ethynyl-7-fluoronaphthalen-1-yl)-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-[(1S,5R)-8-(2-methoxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methylpyrazolo[4,3-f]quinazoline?

4-(8-ethynyl-7-fluoronaphthalen-1-yl)-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-[(1S,5R)-8-(2-methoxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methylpyrazolo[4,3-f]quinazoline has a molecular weight of 695.79 g/mol, XLogP of 5.85, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(8-ethynyl-7-fluoronaphthalen-1-yl)-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-[(1S,5R)-8-(2-methoxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methylpyrazolo[4,3-f]quinazoline is sourced from PubChem (CID 178065583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).