4-[6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4R)-4-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol

C35H34F3N5O2 — CID 175638836

About 4-[6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4R)-4-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol

4-[6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4R)-4-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol (PubChem CID 175638836) has the molecular formula C35H34F3N5O2 and a molecular weight of 613.68 g/mol. Its IUPAC name is 4-[6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4R)-4-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4R)-4-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol
• PubChem CID: 175638836
• Molecular Formula: C35H34F3N5O2
• Molecular Weight: 613.68 g/mol
• Exact Mass: 613.27
• IUPAC Name: 4-[6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4R)-4-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol
• SMILES: C#Cc1cccc2cc(O)cc(-c3c(F)cc4c(N5C[C@@]6(C)CCC5CN6)nc(OCC56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C35H34F3N5O2/c1-3-20-6-4-7-21-12-24(44)13-25(28(20)21)29-27(37)14-26-31(30(29)38)40-33(45-19-35-9-5-11-42(35)17-22(36)15-35)41-32(26)43-18-34(2)10-8-23(43)16-39-34/h1,4,6-7,12-14,22-23,39,44H,5,8-11,15-19H2,2H3/t22-,23?,34-,35?/m1/s1
• InChIKey: XRTBZIXVFMLZJB-GBEMYYNISA-N
• XLogP: 5.70
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.68
LogP ≤ 5	5.70
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-[6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4R)-4-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol?

The IUPAC name of 4-[6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4R)-4-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol (CID 175638836) is 4-[6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4R)-4-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol.

What is the SMILES notation for 4-[6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4R)-4-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol?

The canonical SMILES for 4-[6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4R)-4-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol is C#Cc1cccc2cc(O)cc(-c3c(F)cc4c(N5C[C@@]6(C)CCC5CN6)nc(OCC56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 4-[6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4R)-4-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol?

The InChIKey is XRTBZIXVFMLZJB-GBEMYYNISA-N. The full InChI is InChI=1S/C35H34F3N5O2/c1-3-20-6-4-7-21-12-24(44)13-25(28(20)21)29-27(37)14-26-31(30(29)38)40-33(45-19-35-9-5-11-42(35)17-22(36)15-35)41-32(26)43-18-34(2)10-8-23(43)16-39-34/h1,4,6-7,12-14,22-23,39,44H,5,8-11,15-19H2,2H3/t22-,23?,34-,35?/m1/s1.

What are the key properties of 4-[6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4R)-4-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol?

4-[6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4R)-4-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol has a molecular weight of 613.68 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4R)-4-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol is sourced from PubChem (CID 175638836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).