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

C43H49F2N7O4 — CID 178038070

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

5-ethynyl-6-fluoro-4-[5-fluoro-9-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methyl-7-[[1-[(3-propan-2-yloxyazetidin-1-yl)methyl]cyclopropyl]methoxy]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol (PubChem CID 178038070) has the molecular formula C43H49F2N7O4 and a molecular weight of 765.91 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[5-fluoro-9-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methyl-7-[[1-[(3-propan-2-yloxyazetidin-1-yl)methyl]cyclopropyl]methoxy]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[5-fluoro-9-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methyl-7-[[1-[(3-propan-2-yloxyazetidin-1-yl)methyl]cyclopropyl]methoxy]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol
• PubChem CID: 178038070
• Molecular Formula: C43H49F2N7O4
• Molecular Weight: 765.91 g/mol
• Exact Mass: 765.38
• IUPAC Name: 5-ethynyl-6-fluoro-4-[5-fluoro-9-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methyl-7-[[1-[(3-propan-2-yloxyazetidin-1-yl)methyl]cyclopropyl]methoxy]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(F)c4nc(OCC5(CN6CC(OC(C)C)C6)CC5)nc(N5C6CCC5CN(CCCOC)C6)c4c4cn(C)nc34)c12
• InChI: InChI=1S/C43H49F2N7O4/c1-6-31-34(44)11-8-26-16-29(53)17-32(35(26)31)36-38(45)40-37(33-22-49(4)48-39(33)36)41(52-27-9-10-28(52)19-50(18-27)14-7-15-54-5)47-42(46-40)55-24-43(12-13-43)23-51-20-30(21-51)56-25(2)3/h1,8,11,16-17,22,25,27-28,30,53H,7,9-10,12-15,18-21,23-24H2,2-5H3
• InChIKey: AKPXGMVYHSQUOT-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 101.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	765.91
LogP ≤ 5	6.26
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-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methyl-7-[[1-[(3-propan-2-yloxyazetidin-1-yl)methyl]cyclopropyl]methoxy]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol?

The IUPAC name of 5-ethynyl-6-fluoro-4-[5-fluoro-9-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methyl-7-[[1-[(3-propan-2-yloxyazetidin-1-yl)methyl]cyclopropyl]methoxy]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol (CID 178038070) is 5-ethynyl-6-fluoro-4-[5-fluoro-9-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methyl-7-[[1-[(3-propan-2-yloxyazetidin-1-yl)methyl]cyclopropyl]methoxy]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol.

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

The canonical SMILES for 5-ethynyl-6-fluoro-4-[5-fluoro-9-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methyl-7-[[1-[(3-propan-2-yloxyazetidin-1-yl)methyl]cyclopropyl]methoxy]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3c(F)c4nc(OCC5(CN6CC(OC(C)C)C6)CC5)nc(N5C6CCC5CN(CCCOC)C6)c4c4cn(C)nc34)c12.

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

The InChIKey is AKPXGMVYHSQUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49F2N7O4/c1-6-31-34(44)11-8-26-16-29(53)17-32(35(26)31)36-38(45)40-37(33-22-49(4)48-39(33)36)41(52-27-9-10-28(52)19-50(18-27)14-7-15-54-5)47-42(46-40)55-24-43(12-13-43)23-51-20-30(21-51)56-25(2)3/h1,8,11,16-17,22,25,27-28,30,53H,7,9-10,12-15,18-21,23-24H2,2-5H3.

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

5-ethynyl-6-fluoro-4-[5-fluoro-9-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methyl-7-[[1-[(3-propan-2-yloxyazetidin-1-yl)methyl]cyclopropyl]methoxy]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol has a molecular weight of 765.91 g/mol, XLogP of 6.26, 13 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-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methyl-7-[[1-[(3-propan-2-yloxyazetidin-1-yl)methyl]cyclopropyl]methoxy]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol is sourced from PubChem (CID 178038070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).