4-[7-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-5-fluoro-2-methyl-9-[8-(oxetan-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C42H41F4N7O3 — CID 178037850

About 4-[7-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-5-fluoro-2-methyl-9-[8-(oxetan-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[7-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-5-fluoro-2-methyl-9-[8-(oxetan-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 178037850) has the molecular formula C42H41F4N7O3 and a molecular weight of 767.83 g/mol. Its IUPAC name is 4-[7-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-5-fluoro-2-methyl-9-[8-(oxetan-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[7-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-5-fluoro-2-methyl-9-[8-(oxetan-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 178037850
• Molecular Formula: C42H41F4N7O3
• Molecular Weight: 767.83 g/mol
• Exact Mass: 767.32
• IUPAC Name: 4-[7-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-5-fluoro-2-methyl-9-[8-(oxetan-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(F)c4nc(OC[C@@]56CCCN5C[C@@]5(CC5(F)F)C6)nc(N5CC6CCC(C5)N6CC5COC5)c4c4cn(C)nc34)c12
• InChI: InChI=1S/C42H41F4N7O3/c1-3-28-31(43)8-5-24-11-27(54)12-29(32(24)28)33-35(44)37-34(30-16-50(2)49-36(30)33)38(51-14-25-6-7-26(15-51)53(25)13-23-17-55-18-23)48-39(47-37)56-22-41-9-4-10-52(41)21-40(19-41)20-42(40,45)46/h1,5,8,11-12,16,23,25-26,54H,4,6-7,9-10,13-15,17-22H2,2H3/t25?,26?,40-,41-/m0/s1
• InChIKey: AFYCYBXQTYSZEE-WZKGUFQSSA-N
• XLogP: 6.24
• TPSA: 92.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.83
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-5-fluoro-2-methyl-9-[8-(oxetan-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[7-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-5-fluoro-2-methyl-9-[8-(oxetan-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 178037850) is 4-[7-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-5-fluoro-2-methyl-9-[8-(oxetan-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[7-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-5-fluoro-2-methyl-9-[8-(oxetan-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[7-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-5-fluoro-2-methyl-9-[8-(oxetan-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3c(F)c4nc(OC[C@@]56CCCN5C[C@@]5(CC5(F)F)C6)nc(N5CC6CCC(C5)N6CC5COC5)c4c4cn(C)nc34)c12.

What is the InChIKey of 4-[7-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-5-fluoro-2-methyl-9-[8-(oxetan-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is AFYCYBXQTYSZEE-WZKGUFQSSA-N. The full InChI is InChI=1S/C42H41F4N7O3/c1-3-28-31(43)8-5-24-11-27(54)12-29(32(24)28)33-35(44)37-34(30-16-50(2)49-36(30)33)38(51-14-25-6-7-26(15-51)53(25)13-23-17-55-18-23)48-39(47-37)56-22-41-9-4-10-52(41)21-40(19-41)20-42(40,45)46/h1,5,8,11-12,16,23,25-26,54H,4,6-7,9-10,13-15,17-22H2,2H3/t25?,26?,40-,41-/m0/s1.

What are the key properties of 4-[7-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-5-fluoro-2-methyl-9-[8-(oxetan-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[7-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-5-fluoro-2-methyl-9-[8-(oxetan-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 767.83 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-5-fluoro-2-methyl-9-[8-(oxetan-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 178037850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).