tert-butyl 3-[7-[7,8-difluoro-3-(trifluoromethylsulfonyloxy)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

C38H38F7N5O6S — CID 171594771

About tert-butyl 3-[7-[7,8-difluoro-3-(trifluoromethylsulfonyloxy)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-[7,8-difluoro-3-(trifluoromethylsulfonyloxy)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 171594771) has the molecular formula C38H38F7N5O6S and a molecular weight of 825.80 g/mol. Its IUPAC name is tert-butyl 3-[7-[7,8-difluoro-3-(trifluoromethylsulfonyloxy)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-[7,8-difluoro-3-(trifluoromethylsulfonyloxy)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: 171594771
• Molecular Formula: C38H38F7N5O6S
• Molecular Weight: 825.80 g/mol
• Exact Mass: 825.24
• IUPAC Name: tert-butyl 3-[7-[7,8-difluoro-3-(trifluoromethylsulfonyloxy)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)(C)OC(=O)N1C2CCC1CN(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cc(OS(=O)(=O)C(F)(F)F)cc5ccc(F)c(F)c45)ccc13)C2
• InChI: InChI=1S/C38H38F7N5O6S/c1-36(2,3)55-35(51)50-22-6-7-23(50)18-48(17-22)33-26-9-8-25(30(41)32(26)46-34(47-33)54-19-37-11-4-12-49(37)16-21(39)15-37)27-14-24(56-57(52,53)38(43,44)45)13-20-5-10-28(40)31(42)29(20)27/h5,8-10,13-14,21-23H,4,6-7,11-12,15-19H2,1-3H3/t21-,22?,23?,37+/m1/s1
• InChIKey: AAMLVQAFVBYIGP-PCPAYBFESA-N
• XLogP: 7.64
• TPSA: 114.40 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.80
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-[7,8-difluoro-3-(trifluoromethylsulfonyloxy)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-[7,8-difluoro-3-(trifluoromethylsulfonyloxy)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 171594771) is tert-butyl 3-[7-[7,8-difluoro-3-(trifluoromethylsulfonyloxy)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-[7,8-difluoro-3-(trifluoromethylsulfonyloxy)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-[7,8-difluoro-3-(trifluoromethylsulfonyloxy)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)(C)OC(=O)N1C2CCC1CN(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cc(OS(=O)(=O)C(F)(F)F)cc5ccc(F)c(F)c45)ccc13)C2.

What is the InChIKey of tert-butyl 3-[7-[7,8-difluoro-3-(trifluoromethylsulfonyloxy)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 AAMLVQAFVBYIGP-PCPAYBFESA-N. The full InChI is InChI=1S/C38H38F7N5O6S/c1-36(2,3)55-35(51)50-22-6-7-23(50)18-48(17-22)33-26-9-8-25(30(41)32(26)46-34(47-33)54-19-37-11-4-12-49(37)16-21(39)15-37)27-14-24(56-57(52,53)38(43,44)45)13-20-5-10-28(40)31(42)29(20)27/h5,8-10,13-14,21-23H,4,6-7,11-12,15-19H2,1-3H3/t21-,22?,23?,37+/m1/s1.

What are the key properties of tert-butyl 3-[7-[7,8-difluoro-3-(trifluoromethylsulfonyloxy)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-[7,8-difluoro-3-(trifluoromethylsulfonyloxy)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 825.80 g/mol, XLogP of 7.64, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-[7,8-difluoro-3-(trifluoromethylsulfonyloxy)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 171594771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).