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

C42H43F4N7O3 — CID 178065492

About 4-[7-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-5-fluoro-9-[(1R,5S)-3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methylpyrazolo[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-9-[(1R,5S)-3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 178065492) has the molecular formula C42H43F4N7O3 and a molecular weight of 769.84 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-9-[(1R,5S)-3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methylpyrazolo[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-9-[(1R,5S)-3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 178065492
• Molecular Formula: C42H43F4N7O3
• Molecular Weight: 769.84 g/mol
• Exact Mass: 769.34
• IUPAC Name: 4-[7-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-5-fluoro-9-[(1R,5S)-3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methylpyrazolo[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(N5[C@@H]6CC[C@H]5CN(CCCOC)C6)c4c4cn(C)nc34)c12
• InChI: InChI=1S/C42H43F4N7O3/c1-4-28-31(43)10-7-24-15-27(54)16-29(32(24)28)33-35(44)37-34(30-19-50(2)49-36(30)33)38(53-25-8-9-26(53)18-51(17-25)12-6-14-55-3)48-39(47-37)56-23-41-11-5-13-52(41)22-40(20-41)21-42(40,45)46/h1,7,10,15-16,19,25-26,54H,5-6,8-9,11-14,17-18,20-23H2,2-3H3/t25-,26+,40-,41-/m0/s1
• InChIKey: HRWHIFJAJHTPAY-RMOBALDCSA-N
• XLogP: 6.63
• TPSA: 92.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.84
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-9-[(1R,5S)-3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methylpyrazolo[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-9-[(1R,5S)-3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 178065492) is 4-[7-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-5-fluoro-9-[(1R,5S)-3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methylpyrazolo[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-9-[(1R,5S)-3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methylpyrazolo[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-9-[(1R,5S)-3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methylpyrazolo[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(N5[C@@H]6CC[C@H]5CN(CCCOC)C6)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-9-[(1R,5S)-3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is HRWHIFJAJHTPAY-RMOBALDCSA-N. The full InChI is InChI=1S/C42H43F4N7O3/c1-4-28-31(43)10-7-24-15-27(54)16-29(32(24)28)33-35(44)37-34(30-19-50(2)49-36(30)33)38(53-25-8-9-26(53)18-51(17-25)12-6-14-55-3)48-39(47-37)56-23-41-11-5-13-52(41)22-40(20-41)21-42(40,45)46/h1,7,10,15-16,19,25-26,54H,5-6,8-9,11-14,17-18,20-23H2,2-3H3/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-9-[(1R,5S)-3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methylpyrazolo[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-9-[(1R,5S)-3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 769.84 g/mol, XLogP of 6.63, 9 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-9-[(1R,5S)-3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 178065492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).