4-[4-[(1S,5S)-5-(2,2-difluoroethenyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C37H33F6N5O2 — CID 177213123

About 4-[4-[(1S,5S)-5-(2,2-difluoroethenyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[4-[(1S,5S)-5-(2,2-difluoroethenyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 177213123) has the molecular formula C37H33F6N5O2 and a molecular weight of 693.69 g/mol. Its IUPAC name is 4-[4-[(1S,5S)-5-(2,2-difluoroethenyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-[(1S,5S)-5-(2,2-difluoroethenyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 177213123
• Molecular Formula: C37H33F6N5O2
• Molecular Weight: 693.69 g/mol
• Exact Mass: 693.25
• IUPAC Name: 4-[4-[(1S,5S)-5-(2,2-difluoroethenyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(F)cc4c(N5C[C@H]6CC[C@](C=C(F)F)(C5)NC6)nc(OCC56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C37H33F6N5O2/c1-2-24-27(39)5-4-21-10-23(49)11-25(30(21)24)31-28(40)12-26-33(32(31)43)45-35(50-19-37-7-3-9-48(37)17-22(38)13-37)46-34(26)47-16-20-6-8-36(18-47,44-15-20)14-29(41)42/h1,4-5,10-12,14,20,22,44,49H,3,6-9,13,15-19H2/t20-,22+,36-,37?/m0/s1
• InChIKey: KGZYTEPHYJJWRZ-XFTOHNAESA-N
• XLogP: 6.85
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.69
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
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-[4-[(1S,5S)-5-(2,2-difluoroethenyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[4-[(1S,5S)-5-(2,2-difluoroethenyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 177213123) is 4-[4-[(1S,5S)-5-(2,2-difluoroethenyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[4-[(1S,5S)-5-(2,2-difluoroethenyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[4-[(1S,5S)-5-(2,2-difluoroethenyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3c(F)cc4c(N5C[C@H]6CC[C@](C=C(F)F)(C5)NC6)nc(OCC56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 4-[4-[(1S,5S)-5-(2,2-difluoroethenyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is KGZYTEPHYJJWRZ-XFTOHNAESA-N. The full InChI is InChI=1S/C37H33F6N5O2/c1-2-24-27(39)5-4-21-10-23(49)11-25(30(21)24)31-28(40)12-26-33(32(31)43)45-35(50-19-37-7-3-9-48(37)17-22(38)13-37)46-34(26)47-16-20-6-8-36(18-47,44-15-20)14-29(41)42/h1,4-5,10-12,14,20,22,44,49H,3,6-9,13,15-19H2/t20-,22+,36-,37?/m0/s1.

What are the key properties of 4-[4-[(1S,5S)-5-(2,2-difluoroethenyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[4-[(1S,5S)-5-(2,2-difluoroethenyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 693.69 g/mol, XLogP of 6.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(1S,5S)-5-(2,2-difluoroethenyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 177213123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).