4-[7-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-5-fluoro-9-[(1R,5S)-3-[3-(methoxymethyl)cyclobutyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C43H49F2N7O3 — CID 178065479

About 4-[7-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-5-fluoro-9-[(1R,5S)-3-[3-(methoxymethyl)cyclobutyl]-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-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-5-fluoro-9-[(1R,5S)-3-[3-(methoxymethyl)cyclobutyl]-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 178065479) has the molecular formula C43H49F2N7O3 and a molecular weight of 749.91 g/mol. Its IUPAC name is 4-[7-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-5-fluoro-9-[(1R,5S)-3-[3-(methoxymethyl)cyclobutyl]-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-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-5-fluoro-9-[(1R,5S)-3-[3-(methoxymethyl)cyclobutyl]-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: 178065479
• Molecular Formula: C43H49F2N7O3
• Molecular Weight: 749.91 g/mol
• Exact Mass: 749.39
• IUPAC Name: 4-[7-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-5-fluoro-9-[(1R,5S)-3-[3-(methoxymethyl)cyclobutyl]-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(OCC5(CN(CC)CC)CC5)nc(N5[C@@H]6CC[C@H]5CN(C5CC(COC)C5)C6)c4c4cn(C)nc34)c12
• InChI: InChI=1S/C43H49F2N7O3/c1-6-31-34(44)12-9-26-17-30(53)18-32(35(26)31)36-38(45)40-37(33-21-49(4)48-39(33)36)41(47-42(46-40)55-24-43(13-14-43)23-50(7-2)8-3)52-27-10-11-28(52)20-51(19-27)29-15-25(16-29)22-54-5/h1,9,12,17-18,21,25,27-29,53H,7-8,10-11,13-16,19-20,22-24H2,2-5H3/t25?,27-,28+,29?
• InChIKey: PQIQCKDSGAJSMF-UCXWCABRSA-N
• XLogP: 6.88
• TPSA: 92.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.91
LogP ≤ 5	6.88
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-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-5-fluoro-9-[(1R,5S)-3-[3-(methoxymethyl)cyclobutyl]-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-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-5-fluoro-9-[(1R,5S)-3-[3-(methoxymethyl)cyclobutyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 178065479) is 4-[7-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-5-fluoro-9-[(1R,5S)-3-[3-(methoxymethyl)cyclobutyl]-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-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-5-fluoro-9-[(1R,5S)-3-[3-(methoxymethyl)cyclobutyl]-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-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-5-fluoro-9-[(1R,5S)-3-[3-(methoxymethyl)cyclobutyl]-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(OCC5(CN(CC)CC)CC5)nc(N5[C@@H]6CC[C@H]5CN(C5CC(COC)C5)C6)c4c4cn(C)nc34)c12.

What is the InChIKey of 4-[7-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-5-fluoro-9-[(1R,5S)-3-[3-(methoxymethyl)cyclobutyl]-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 PQIQCKDSGAJSMF-UCXWCABRSA-N. The full InChI is InChI=1S/C43H49F2N7O3/c1-6-31-34(44)12-9-26-17-30(53)18-32(35(26)31)36-38(45)40-37(33-21-49(4)48-39(33)36)41(47-42(46-40)55-24-43(13-14-43)23-50(7-2)8-3)52-27-10-11-28(52)20-51(19-27)29-15-25(16-29)22-54-5/h1,9,12,17-18,21,25,27-29,53H,7-8,10-11,13-16,19-20,22-24H2,2-5H3/t25?,27-,28+,29?.

What are the key properties of 4-[7-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-5-fluoro-9-[(1R,5S)-3-[3-(methoxymethyl)cyclobutyl]-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-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-5-fluoro-9-[(1R,5S)-3-[3-(methoxymethyl)cyclobutyl]-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 749.91 g/mol, XLogP of 6.88, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-5-fluoro-9-[(1R,5S)-3-[3-(methoxymethyl)cyclobutyl]-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 178065479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).