4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynyl-1H-benzo[f]indazole

C36H34F3N7O — CID 175637496

About 4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynyl-1H-benzo[f]indazole

4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynyl-1H-benzo[f]indazole (PubChem CID 175637496) has the molecular formula C36H34F3N7O and a molecular weight of 637.71 g/mol. Its IUPAC name is 4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynyl-1H-benzo[f]indazole.

Molecular Properties

• Compound Name: 4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynyl-1H-benzo[f]indazole
• PubChem CID: 175637496
• Molecular Formula: C36H34F3N7O
• Molecular Weight: 637.71 g/mol
• Exact Mass: 637.28
• IUPAC Name: 4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynyl-1H-benzo[f]indazole
• SMILES: C#Cc1cccc2cc3[nH]ncc3c(-c3c(F)cc4c(N5CC6CC[C@@](C)(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C36H34F3N7O/c1-3-20-6-4-7-21-12-27-25(15-40-44-27)29(28(20)21)30-26(38)13-24-32(31(30)39)41-34(47-19-36-9-5-11-46(36)16-22(37)14-36)42-33(24)45-17-23-8-10-35(2,18-45)43-23/h1,4,6-7,12-13,15,22-23,43H,5,8-11,14,16-19H2,2H3,(H,40,44)/t22-,23?,35+,36+/m1/s1
• InChIKey: UOTNJKXAAIRJNS-SYJMPUPISA-N
• XLogP: 5.87
• TPSA: 82.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.71
LogP ≤ 5	5.87
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,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynyl-1H-benzo[f]indazole?

The IUPAC name of 4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynyl-1H-benzo[f]indazole (CID 175637496) is 4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynyl-1H-benzo[f]indazole.

What is the SMILES notation for 4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynyl-1H-benzo[f]indazole?

The canonical SMILES for 4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynyl-1H-benzo[f]indazole is C#Cc1cccc2cc3[nH]ncc3c(-c3c(F)cc4c(N5CC6CC[C@@](C)(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynyl-1H-benzo[f]indazole?

The InChIKey is UOTNJKXAAIRJNS-SYJMPUPISA-N. The full InChI is InChI=1S/C36H34F3N7O/c1-3-20-6-4-7-21-12-27-25(15-40-44-27)29(28(20)21)30-26(38)13-24-32(31(30)39)41-34(47-19-36-9-5-11-46(36)16-22(37)14-36)42-33(24)45-17-23-8-10-35(2,18-45)43-23/h1,4,6-7,12-13,15,22-23,43H,5,8-11,14,16-19H2,2H3,(H,40,44)/t22-,23?,35+,36+/m1/s1.

What are the key properties of 4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynyl-1H-benzo[f]indazole?

4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynyl-1H-benzo[f]indazole has a molecular weight of 637.71 g/mol, XLogP of 5.87, 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,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynyl-1H-benzo[f]indazole is sourced from PubChem (CID 175637496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).