tert-butyl (3R)-3-[[7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodoquinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate

C26H33BrF2IN5O3 — CID 164904040

About tert-butyl (3R)-3-[[7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodoquinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodoquinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate (PubChem CID 164904040) has the molecular formula C26H33BrF2IN5O3 and a molecular weight of 708.39 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodoquinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodoquinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate
• PubChem CID: 164904040
• Molecular Formula: C26H33BrF2IN5O3
• Molecular Weight: 708.39 g/mol
• Exact Mass: 707.08
• IUPAC Name: tert-butyl (3R)-3-[[7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodoquinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate
• SMILES: CN(c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(Br)c(I)cc12)[C@@H]1CCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C26H33BrF2IN5O3/c1-25(2,3)38-24(36)34-9-6-16(13-34)33(4)22-17-10-18(30)19(27)20(29)21(17)31-23(32-22)37-14-26-7-5-8-35(26)12-15(28)11-26/h10,15-16H,5-9,11-14H2,1-4H3/t15-,16-,26+/m1/s1
• InChIKey: NYUZEYWYTJJKSP-FBJHADKPSA-N
• XLogP: 5.54
• TPSA: 71.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.39
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodoquinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodoquinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate (CID 164904040) is tert-butyl (3R)-3-[[7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodoquinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodoquinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodoquinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate is CN(c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(Br)c(I)cc12)[C@@H]1CCN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (3R)-3-[[7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodoquinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate?

The InChIKey is NYUZEYWYTJJKSP-FBJHADKPSA-N. The full InChI is InChI=1S/C26H33BrF2IN5O3/c1-25(2,3)38-24(36)34-9-6-16(13-34)33(4)22-17-10-18(30)19(27)20(29)21(17)31-23(32-22)37-14-26-7-5-8-35(26)12-15(28)11-26/h10,15-16H,5-9,11-14H2,1-4H3/t15-,16-,26+/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodoquinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate?

tert-butyl (3R)-3-[[7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodoquinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate has a molecular weight of 708.39 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodoquinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 164904040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).