tert-butyl 3-[7-[3-(benzhydrylideneamino)-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C61H69F3N6O3Si — CID 171594755

About tert-butyl 3-[7-[3-(benzhydrylideneamino)-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[7-[3-(benzhydrylideneamino)-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171594755) has the molecular formula C61H69F3N6O3Si and a molecular weight of 1019.34 g/mol. Its IUPAC name is tert-butyl 3-[7-[3-(benzhydrylideneamino)-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[7-[3-(benzhydrylideneamino)-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171594755
• Molecular Formula: C61H69F3N6O3Si
• Molecular Weight: 1019.34 g/mol
• Exact Mass: 1018.52
• IUPAC Name: tert-butyl 3-[7-[3-(benzhydrylideneamino)-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)[Si](C#Cc1c(F)ccc2cc(N=C(c3ccccc3)c3ccccc3)cc(-c3ccc4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12)(C(C)C)C(C)C
• InChI: InChI=1S/C61H69F3N6O3Si/c1-38(2)74(39(3)4,40(5)6)30-27-49-52(63)26-21-43-31-45(65-55(41-17-12-10-13-18-41)42-19-14-11-15-20-42)32-51(53(43)49)48-24-25-50-56(54(48)64)66-58(72-37-61-28-16-29-69(61)34-44(62)33-61)67-57(50)68-35-46-22-23-47(36-68)70(46)59(71)73-60(7,8)9/h10-15,17-21,24-26,31-32,38-40,44,46-47H,16,22-23,28-29,33-37H2,1-9H3/t44-,46?,47?,61+/m1/s1
• InChIKey: GXEXQEFTMBMNDU-GHIVDRQWSA-N
• XLogP: 14.01
• TPSA: 83.39 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1019.34
LogP ≤ 5	14.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-[3-(benzhydrylideneamino)-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[7-[3-(benzhydrylideneamino)-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 171594755) is tert-butyl 3-[7-[3-(benzhydrylideneamino)-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[7-[3-(benzhydrylideneamino)-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[7-[3-(benzhydrylideneamino)-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)[Si](C#Cc1c(F)ccc2cc(N=C(c3ccccc3)c3ccccc3)cc(-c3ccc4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12)(C(C)C)C(C)C.

What is the InChIKey of tert-butyl 3-[7-[3-(benzhydrylideneamino)-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is GXEXQEFTMBMNDU-GHIVDRQWSA-N. The full InChI is InChI=1S/C61H69F3N6O3Si/c1-38(2)74(39(3)4,40(5)6)30-27-49-52(63)26-21-43-31-45(65-55(41-17-12-10-13-18-41)42-19-14-11-15-20-42)32-51(53(43)49)48-24-25-50-56(54(48)64)66-58(72-37-61-28-16-29-69(61)34-44(62)33-61)67-57(50)68-35-46-22-23-47(36-68)70(46)59(71)73-60(7,8)9/h10-15,17-21,24-26,31-32,38-40,44,46-47H,16,22-23,28-29,33-37H2,1-9H3/t44-,46?,47?,61+/m1/s1.

What are the key properties of tert-butyl 3-[7-[3-(benzhydrylideneamino)-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[7-[3-(benzhydrylideneamino)-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 1019.34 g/mol, XLogP of 14.01, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-[3-(benzhydrylideneamino)-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171594755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).