tert-butyl 3-[2-[[1-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)cyclopropyl]methoxy]-8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C53H70FN5O5Si — CID 174180481

About tert-butyl 3-[2-[[1-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)cyclopropyl]methoxy]-8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[2-[[1-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)cyclopropyl]methoxy]-8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 174180481) has the molecular formula C53H70FN5O5Si and a molecular weight of 904.26 g/mol. Its IUPAC name is tert-butyl 3-[2-[[1-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)cyclopropyl]methoxy]-8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[[1-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)cyclopropyl]methoxy]-8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 174180481
• Molecular Formula: C53H70FN5O5Si
• Molecular Weight: 904.26 g/mol
• Exact Mass: 903.51
• IUPAC Name: tert-butyl 3-[2-[[1-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)cyclopropyl]methoxy]-8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COCOc1cc(-c2ccc3c(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)nc(OCC4(CN5CC6CCC5C6)CC4)nc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)cccc2c1
• InChI: InChI=1S/C53H70FN5O5Si/c1-33(2)65(34(3)4,35(5)6)23-20-37-12-11-13-38-25-42(63-32-61-10)26-45(46(37)38)43-18-19-44-48(47(43)54)55-50(62-31-53(21-22-53)30-58-27-36-14-15-39(58)24-36)56-49(44)57-28-40-16-17-41(29-57)59(40)51(60)64-52(7,8)9/h11-13,18-19,25-26,33-36,39-41H,14-17,21-22,24,27-32H2,1-10H3
• InChIKey: CIZJOYDCWIQPKG-UHFFFAOYSA-N
• XLogP: 11.37
• TPSA: 89.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.26
LogP ≤ 5	11.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[1-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)cyclopropyl]methoxy]-8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[2-[[1-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)cyclopropyl]methoxy]-8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 174180481) is tert-butyl 3-[2-[[1-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)cyclopropyl]methoxy]-8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-[[1-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)cyclopropyl]methoxy]-8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[2-[[1-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)cyclopropyl]methoxy]-8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COCOc1cc(-c2ccc3c(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)nc(OCC4(CN5CC6CCC5C6)CC4)nc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)cccc2c1.

What is the InChIKey of tert-butyl 3-[2-[[1-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)cyclopropyl]methoxy]-8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is CIZJOYDCWIQPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H70FN5O5Si/c1-33(2)65(34(3)4,35(5)6)23-20-37-12-11-13-38-25-42(63-32-61-10)26-45(46(37)38)43-18-19-44-48(47(43)54)55-50(62-31-53(21-22-53)30-58-27-36-14-15-39(58)24-36)56-49(44)57-28-40-16-17-41(29-57)59(40)51(60)64-52(7,8)9/h11-13,18-19,25-26,33-36,39-41H,14-17,21-22,24,27-32H2,1-10H3.

What are the key properties of tert-butyl 3-[2-[[1-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)cyclopropyl]methoxy]-8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[2-[[1-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)cyclopropyl]methoxy]-8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 904.26 g/mol, XLogP of 11.37, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[[1-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)cyclopropyl]methoxy]-8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 174180481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).