4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,6R,8R)-1',1',2-trifluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]quinazolin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol

C45H52F5N5O2Si — CID 175998455

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,6R,8R)-1',1',2-trifluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]quinazolin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,6R,8R)-1',1',2-trifluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]quinazolin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol (PubChem CID 175998455) has the molecular formula C45H52F5N5O2Si and a molecular weight of 818.02 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,6R,8R)-1',1',2-trifluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]quinazolin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,6R,8R)-1',1',2-trifluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]quinazolin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol
• PubChem CID: 175998455
• Molecular Formula: C45H52F5N5O2Si
• Molecular Weight: 818.02 g/mol
• Exact Mass: 817.38
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,6R,8R)-1',1',2-trifluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]quinazolin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol
• SMILES: CC(C)[Si](C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56C[C@@H](F)CN5C[C@]5(CC5(F)F)C6)nc4c3F)c12)(C(C)C)C(C)C
• InChI: InChI=1S/C45H52F5N5O2Si/c1-25(2)58(26(3)4,27(5)6)14-13-34-37(47)12-7-28-15-32(56)16-36(38(28)34)33-10-11-35-40(39(33)48)52-42(53-41(35)54-19-30-8-9-31(20-54)51-30)57-24-44-17-29(46)18-55(44)23-43(21-44)22-45(43,49)50/h7,10-12,15-16,25-27,29-31,51,56H,8-9,17-24H2,1-6H3/t29-,30?,31?,43-,44+/m1/s1
• InChIKey: MYRMCDZGZXYHDT-BMRQUALFSA-N
• XLogP: 9.53
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.02
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,6R,8R)-1',1',2-trifluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]quinazolin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,6R,8R)-1',1',2-trifluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]quinazolin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol (CID 175998455) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,6R,8R)-1',1',2-trifluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]quinazolin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol.

What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,6R,8R)-1',1',2-trifluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]quinazolin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,6R,8R)-1',1',2-trifluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]quinazolin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol is CC(C)[Si](C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56C[C@@H](F)CN5C[C@]5(CC5(F)F)C6)nc4c3F)c12)(C(C)C)C(C)C.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,6R,8R)-1',1',2-trifluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]quinazolin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol?

The InChIKey is MYRMCDZGZXYHDT-BMRQUALFSA-N. The full InChI is InChI=1S/C45H52F5N5O2Si/c1-25(2)58(26(3)4,27(5)6)14-13-34-37(47)12-7-28-15-32(56)16-36(38(28)34)33-10-11-35-40(39(33)48)52-42(53-41(35)54-19-30-8-9-31(20-54)51-30)57-24-44-17-29(46)18-55(44)23-43(21-44)22-45(43,49)50/h7,10-12,15-16,25-27,29-31,51,56H,8-9,17-24H2,1-6H3/t29-,30?,31?,43-,44+/m1/s1.

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,6R,8R)-1',1',2-trifluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]quinazolin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol?

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,6R,8R)-1',1',2-trifluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]quinazolin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol has a molecular weight of 818.02 g/mol, XLogP of 9.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,6R,8R)-1',1',2-trifluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]quinazolin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol is sourced from PubChem (CID 175998455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).