tert-butyl N-[(2R)-3-[(1S,5R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-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]octan-8-yl]-2-hydroxypropyl]carbamate

C42H47F3N6O5 — CID 175854349

About tert-butyl N-[(2R)-3-[(1S,5R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-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]octan-8-yl]-2-hydroxypropyl]carbamate

tert-butyl N-[(2R)-3-[(1S,5R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-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]octan-8-yl]-2-hydroxypropyl]carbamate (PubChem CID 175854349) has the molecular formula C42H47F3N6O5 and a molecular weight of 772.87 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3-[(1S,5R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-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]octan-8-yl]-2-hydroxypropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-3-[(1S,5R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-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]octan-8-yl]-2-hydroxypropyl]carbamate
• PubChem CID: 175854349
• Molecular Formula: C42H47F3N6O5
• Molecular Weight: 772.87 g/mol
• Exact Mass: 772.36
• IUPAC Name: tert-butyl N-[(2R)-3-[(1S,5R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-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]octan-8-yl]-2-hydroxypropyl]carbamate
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(N5C[C@H]6CC[C@@H](C5)N6C[C@H](O)CNC(=O)OC(C)(C)C)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C42H47F3N6O5/c1-5-30-34(44)12-7-24-15-28(52)16-33(35(24)30)31-10-11-32-37(36(31)45)47-39(55-23-42-13-6-14-50(42)19-25(43)17-42)48-38(32)49-20-26-8-9-27(21-49)51(26)22-29(53)18-46-40(54)56-41(2,3)4/h1,7,10-12,15-16,25-27,29,52-53H,6,8-9,13-14,17-23H2,2-4H3,(H,46,54)/t25-,26-,27+,29-,42+/m1/s1
• InChIKey: UGGQAFQXUAUJDC-SNLQUSOQSA-N
• XLogP: 5.91
• TPSA: 123.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.87
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
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 tert-butyl N-[(2R)-3-[(1S,5R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-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]octan-8-yl]-2-hydroxypropyl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-3-[(1S,5R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-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]octan-8-yl]-2-hydroxypropyl]carbamate (CID 175854349) is tert-butyl N-[(2R)-3-[(1S,5R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-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]octan-8-yl]-2-hydroxypropyl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-3-[(1S,5R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-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]octan-8-yl]-2-hydroxypropyl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-3-[(1S,5R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-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]octan-8-yl]-2-hydroxypropyl]carbamate is C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(N5C[C@H]6CC[C@@H](C5)N6C[C@H](O)CNC(=O)OC(C)(C)C)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of tert-butyl N-[(2R)-3-[(1S,5R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-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]octan-8-yl]-2-hydroxypropyl]carbamate?

The InChIKey is UGGQAFQXUAUJDC-SNLQUSOQSA-N. The full InChI is InChI=1S/C42H47F3N6O5/c1-5-30-34(44)12-7-24-15-28(52)16-33(35(24)30)31-10-11-32-37(36(31)45)47-39(55-23-42-13-6-14-50(42)19-25(43)17-42)48-38(32)49-20-26-8-9-27(21-49)51(26)22-29(53)18-46-40(54)56-41(2,3)4/h1,7,10-12,15-16,25-27,29,52-53H,6,8-9,13-14,17-23H2,2-4H3,(H,46,54)/t25-,26-,27+,29-,42+/m1/s1.

What are the key properties of tert-butyl N-[(2R)-3-[(1S,5R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-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]octan-8-yl]-2-hydroxypropyl]carbamate?

tert-butyl N-[(2R)-3-[(1S,5R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-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]octan-8-yl]-2-hydroxypropyl]carbamate has a molecular weight of 772.87 g/mol, XLogP of 5.91, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-3-[(1S,5R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-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]octan-8-yl]-2-hydroxypropyl]carbamate is sourced from PubChem (CID 175854349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).