tert-butyl 3-[8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C52H68FN5O6Si — CID 170676276

About tert-butyl 3-[8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 170676276) has the molecular formula C52H68FN5O6Si and a molecular weight of 906.23 g/mol. Its IUPAC name is tert-butyl 3-[8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 170676276
• Molecular Formula: C52H68FN5O6Si
• Molecular Weight: 906.23 g/mol
• Exact Mass: 905.49
• IUPAC Name: tert-butyl 3-[8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)cyclopropyl]methoxy]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(CN5CC6CC5CO6)CC4)nc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)cccc2c1
• InChI: InChI=1S/C52H68FN5O6Si/c1-32(2)65(33(3)4,34(5)6)21-18-35-12-11-13-36-22-40(63-31-60-10)24-44(45(35)36)42-16-17-43-47(46(42)53)54-49(62-30-52(19-20-52)29-57-27-41-23-39(57)28-61-41)55-48(43)56-25-37-14-15-38(26-56)58(37)50(59)64-51(7,8)9/h11-13,16-17,22,24,32-34,37-39,41H,14-15,19-20,23,25-31H2,1-10H3
• InChIKey: ZUHMHFJPKUOVAE-UHFFFAOYSA-N
• XLogP: 10.36
• TPSA: 98.72 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.23
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-[8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 170676276) is tert-butyl 3-[8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)cyclopropyl]methoxy]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(CN5CC6CC5CO6)CC4)nc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)cccc2c1.

What is the InChIKey of tert-butyl 3-[8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is ZUHMHFJPKUOVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H68FN5O6Si/c1-32(2)65(33(3)4,34(5)6)21-18-35-12-11-13-36-22-40(63-31-60-10)24-44(45(35)36)42-16-17-43-47(46(42)53)54-49(62-30-52(19-20-52)29-57-27-41-23-39(57)28-61-41)55-48(43)56-25-37-14-15-38(26-56)58(37)50(59)64-51(7,8)9/h11-13,16-17,22,24,32-34,37-39,41H,14-15,19-20,23,25-31H2,1-10H3.

What are the key properties of tert-butyl 3-[8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 906.23 g/mol, XLogP of 10.36, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 170676276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).