tert-butyl 3-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C28H35BrF3N5O4 — CID 170624206

About tert-butyl 3-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 170624206) has the molecular formula C28H35BrF3N5O4 and a molecular weight of 642.52 g/mol. Its IUPAC name is tert-butyl 3-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 170624206
• Molecular Formula: C28H35BrF3N5O4
• Molecular Weight: 642.52 g/mol
• Exact Mass: 641.18
• IUPAC Name: tert-butyl 3-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COc1c(F)c(Br)c(F)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)c12
• InChI: InChI=1S/C28H35BrF3N5O4/c1-27(2,3)41-26(38)37-16-6-7-17(37)13-35(12-16)24-18-22(20(31)19(29)21(32)23(18)39-4)33-25(34-24)40-14-28-8-5-9-36(28)11-15(30)10-28/h15-17H,5-14H2,1-4H3/t15-,16?,17?,28+/m1/s1
• InChIKey: LMRYUCAUZGBBEI-OGBBLICMSA-N
• XLogP: 5.22
• TPSA: 80.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.52
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 170624206) is tert-butyl 3-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COc1c(F)c(Br)c(F)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)c12.

What is the InChIKey of tert-butyl 3-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is LMRYUCAUZGBBEI-OGBBLICMSA-N. The full InChI is InChI=1S/C28H35BrF3N5O4/c1-27(2,3)41-26(38)37-16-6-7-17(37)13-35(12-16)24-18-22(20(31)19(29)21(32)23(18)39-4)33-25(34-24)40-14-28-8-5-9-36(28)11-15(30)10-28/h15-17H,5-14H2,1-4H3/t15-,16?,17?,28+/m1/s1.

What are the key properties of tert-butyl 3-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 642.52 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 170624206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).