tert-butyl 8-[6-bromo-5-fluoro-3-[(2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

C30H39BrFN5O5 — CID 169201909

About tert-butyl 8-[6-bromo-5-fluoro-3-[(2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

tert-butyl 8-[6-bromo-5-fluoro-3-[(2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 169201909) has the molecular formula C30H39BrFN5O5 and a molecular weight of 648.57 g/mol. Its IUPAC name is tert-butyl 8-[6-bromo-5-fluoro-3-[(2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-[6-bromo-5-fluoro-3-[(2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
• PubChem CID: 169201909
• Molecular Formula: C30H39BrFN5O5
• Molecular Weight: 648.57 g/mol
• Exact Mass: 647.21
• IUPAC Name: tert-butyl 8-[6-bromo-5-fluoro-3-[(2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
• SMILES: COC1CN2CCCC2(COc2nc(N3C4CCC3CN(C(=O)OC(C)(C)C)C4)c3c4c(c(Br)c(F)c3n2)COC4)C1
• InChI: InChI=1S/C30H39BrFN5O5/c1-29(2,3)42-28(38)35-11-17-6-7-18(12-35)37(17)26-22-20-14-40-15-21(20)23(31)24(32)25(22)33-27(34-26)41-16-30-8-5-9-36(30)13-19(10-30)39-4/h17-19H,5-16H2,1-4H3
• InChIKey: DGQUHXIKXNAMJI-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 89.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.57
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[6-bromo-5-fluoro-3-[(2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

The IUPAC name of tert-butyl 8-[6-bromo-5-fluoro-3-[(2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 169201909) is tert-butyl 8-[6-bromo-5-fluoro-3-[(2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

What is the SMILES notation for tert-butyl 8-[6-bromo-5-fluoro-3-[(2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

The canonical SMILES for tert-butyl 8-[6-bromo-5-fluoro-3-[(2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is COC1CN2CCCC2(COc2nc(N3C4CCC3CN(C(=O)OC(C)(C)C)C4)c3c4c(c(Br)c(F)c3n2)COC4)C1.

What is the InChIKey of tert-butyl 8-[6-bromo-5-fluoro-3-[(2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

The InChIKey is DGQUHXIKXNAMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39BrFN5O5/c1-29(2,3)42-28(38)35-11-17-6-7-18(12-35)37(17)26-22-20-14-40-15-21(20)23(31)24(32)25(22)33-27(34-26)41-16-30-8-5-9-36(30)13-19(10-30)39-4/h17-19H,5-16H2,1-4H3.

What are the key properties of tert-butyl 8-[6-bromo-5-fluoro-3-[(2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

tert-butyl 8-[6-bromo-5-fluoro-3-[(2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 648.57 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-[6-bromo-5-fluoro-3-[(2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 169201909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).