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

C27H31BrF5N5O3 — CID 176641438

About tert-butyl 3-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,5-difluoro-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]quinazolin-4-yl]-1,5-difluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 176641438) has the molecular formula C27H31BrF5N5O3 and a molecular weight of 648.47 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]quinazolin-4-yl]-1,5-difluoro-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]quinazolin-4-yl]-1,5-difluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 176641438
• Molecular Formula: C27H31BrF5N5O3
• Molecular Weight: 648.47 g/mol
• Exact Mass: 647.15
• 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]quinazolin-4-yl]-1,5-difluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2(F)CCC1(F)CN(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(Br)c(F)cc13)C2
• InChI: InChI=1S/C27H31BrF5N5O3/c1-24(2,3)41-23(39)38-26(32)6-7-27(38,33)13-36(12-26)21-16-9-17(30)18(28)19(31)20(16)34-22(35-21)40-14-25-5-4-8-37(25)11-15(29)10-25/h9,15H,4-8,10-14H2,1-3H3/t15-,25+,26?,27?/m1/s1
• InChIKey: DXXIEPXVQFLCJG-VYWLBXNASA-N
• XLogP: 5.81
• TPSA: 71.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.47
LogP ≤ 5	5.81
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': 'N-C-halo', '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]quinazolin-4-yl]-1,5-difluoro-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]quinazolin-4-yl]-1,5-difluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 176641438) is tert-butyl 3-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,5-difluoro-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]quinazolin-4-yl]-1,5-difluoro-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]quinazolin-4-yl]-1,5-difluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2(F)CCC1(F)CN(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(Br)c(F)cc13)C2.

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]quinazolin-4-yl]-1,5-difluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is DXXIEPXVQFLCJG-VYWLBXNASA-N. The full InChI is InChI=1S/C27H31BrF5N5O3/c1-24(2,3)41-23(39)38-26(32)6-7-27(38,33)13-36(12-26)21-16-9-17(30)18(28)19(31)20(16)34-22(35-21)40-14-25-5-4-8-37(25)11-15(29)10-25/h9,15H,4-8,10-14H2,1-3H3/t15-,25+,26?,27?/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]quinazolin-4-yl]-1,5-difluoro-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]quinazolin-4-yl]-1,5-difluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 648.47 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 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]quinazolin-4-yl]-1,5-difluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 176641438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).