5-ethynyl-6-fluoro-4-[5-fluoro-9-[(1R,5S)-3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-[[1-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol

C42H47F2N7O4 — CID 178065611

About 5-ethynyl-6-fluoro-4-[5-fluoro-9-[(1R,5S)-3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-[[1-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol

5-ethynyl-6-fluoro-4-[5-fluoro-9-[(1R,5S)-3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-[[1-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol (PubChem CID 178065611) has the molecular formula C42H47F2N7O4 and a molecular weight of 751.88 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[5-fluoro-9-[(1R,5S)-3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-[[1-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[5-fluoro-9-[(1R,5S)-3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-[[1-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol
• PubChem CID: 178065611
• Molecular Formula: C42H47F2N7O4
• Molecular Weight: 751.88 g/mol
• Exact Mass: 751.37
• IUPAC Name: 5-ethynyl-6-fluoro-4-[5-fluoro-9-[(1R,5S)-3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-[[1-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(F)c4nc(OCC5(CN6CC[C@@H](OC)C6)CC5)nc(N5[C@@H]6CC[C@H]5CN(CCCOC)C6)c4c4cn(C)nc34)c12
• InChI: InChI=1S/C42H47F2N7O4/c1-5-30-33(43)10-7-25-17-28(52)18-31(34(25)30)35-37(44)39-36(32-22-48(2)47-38(32)35)40(51-26-8-9-27(51)20-49(19-26)14-6-16-53-3)46-41(45-39)55-24-42(12-13-42)23-50-15-11-29(21-50)54-4/h1,7,10,17-18,22,26-27,29,52H,6,8-9,11-16,19-21,23-24H2,2-4H3/t26-,27+,29-/m1/s1
• InChIKey: LZJGXAZENFOTNZ-IUAQSZDVSA-N
• XLogP: 5.87
• TPSA: 101.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	751.88
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 5-ethynyl-6-fluoro-4-[5-fluoro-9-[(1R,5S)-3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-[[1-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol?

The IUPAC name of 5-ethynyl-6-fluoro-4-[5-fluoro-9-[(1R,5S)-3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-[[1-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol (CID 178065611) is 5-ethynyl-6-fluoro-4-[5-fluoro-9-[(1R,5S)-3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-[[1-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethynyl-6-fluoro-4-[5-fluoro-9-[(1R,5S)-3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-[[1-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethynyl-6-fluoro-4-[5-fluoro-9-[(1R,5S)-3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-[[1-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3c(F)c4nc(OCC5(CN6CC[C@@H](OC)C6)CC5)nc(N5[C@@H]6CC[C@H]5CN(CCCOC)C6)c4c4cn(C)nc34)c12.

What is the InChIKey of 5-ethynyl-6-fluoro-4-[5-fluoro-9-[(1R,5S)-3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-[[1-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol?

The InChIKey is LZJGXAZENFOTNZ-IUAQSZDVSA-N. The full InChI is InChI=1S/C42H47F2N7O4/c1-5-30-33(43)10-7-25-17-28(52)18-31(34(25)30)35-37(44)39-36(32-22-48(2)47-38(32)35)40(51-26-8-9-27(51)20-49(19-26)14-6-16-53-3)46-41(45-39)55-24-42(12-13-42)23-50-15-11-29(21-50)54-4/h1,7,10,17-18,22,26-27,29,52H,6,8-9,11-16,19-21,23-24H2,2-4H3/t26-,27+,29-/m1/s1.

What are the key properties of 5-ethynyl-6-fluoro-4-[5-fluoro-9-[(1R,5S)-3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-[[1-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol?

5-ethynyl-6-fluoro-4-[5-fluoro-9-[(1R,5S)-3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-[[1-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol has a molecular weight of 751.88 g/mol, XLogP of 5.87, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-6-fluoro-4-[5-fluoro-9-[(1R,5S)-3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-[[1-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol is sourced from PubChem (CID 178065611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).