tert-butyl 8'-bromo-7'-fluoro-3'-methyl-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-1-carboxylate;tert-butyl 8-bromo-7-fluoro-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-azetidine]-1'-carboxylate

C37H36Br2F2N6O6 — CID 164973676

About tert-butyl 8'-bromo-7'-fluoro-3'-methyl-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-1-carboxylate;tert-butyl 8-bromo-7-fluoro-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-azetidine]-1'-carboxylate

tert-butyl 8'-bromo-7'-fluoro-3'-methyl-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-1-carboxylate;tert-butyl 8-bromo-7-fluoro-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-azetidine]-1'-carboxylate (PubChem CID 164973676) has the molecular formula C37H36Br2F2N6O6 and a molecular weight of 858.53 g/mol. Its IUPAC name is tert-butyl 8'-bromo-7'-fluoro-3'-methyl-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-1-carboxylate;tert-butyl 8-bromo-7-fluoro-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-azetidine]-1'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8'-bromo-7'-fluoro-3'-methyl-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-1-carboxylate;tert-butyl 8-bromo-7-fluoro-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-azetidine]-1'-carboxylate
• PubChem CID: 164973676
• Molecular Formula: C37H36Br2F2N6O6
• Molecular Weight: 858.53 g/mol
• Exact Mass: 856.10
• IUPAC Name: tert-butyl 8'-bromo-7'-fluoro-3'-methyl-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-1-carboxylate;tert-butyl 8-bromo-7-fluoro-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-azetidine]-1'-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2(C1)C(=O)Nc1cnc3cc(F)c(Br)cc3c12.CN1C(=O)C2(CN(C(=O)OC(C)(C)C)C2)c2c1cnc1cc(F)c(Br)cc21
• InChI: InChI=1S/C19H19BrFN3O3.C18H17BrFN3O3/c1-18(2,3)27-17(26)24-8-19(9-24)15-10-5-11(20)12(21)6-13(10)22-7-14(15)23(4)16(19)25;1-17(2,3)26-16(25)23-7-18(8-23)14-9-4-10(19)11(20)5-12(9)21-6-13(14)22-15(18)24/h5-7H,8-9H2,1-4H3;4-6H,7-8H2,1-3H3,(H,22,24)
• InChIKey: DLXIDTJDUAYWRU-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 134.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.53
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8'-bromo-7'-fluoro-3'-methyl-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-1-carboxylate;tert-butyl 8-bromo-7-fluoro-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-azetidine]-1'-carboxylate?

The IUPAC name of tert-butyl 8'-bromo-7'-fluoro-3'-methyl-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-1-carboxylate;tert-butyl 8-bromo-7-fluoro-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-azetidine]-1'-carboxylate (CID 164973676) is tert-butyl 8'-bromo-7'-fluoro-3'-methyl-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-1-carboxylate;tert-butyl 8-bromo-7-fluoro-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-azetidine]-1'-carboxylate.

What is the SMILES notation for tert-butyl 8'-bromo-7'-fluoro-3'-methyl-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-1-carboxylate;tert-butyl 8-bromo-7-fluoro-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-azetidine]-1'-carboxylate?

The canonical SMILES for tert-butyl 8'-bromo-7'-fluoro-3'-methyl-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-1-carboxylate;tert-butyl 8-bromo-7-fluoro-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-azetidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CC2(C1)C(=O)Nc1cnc3cc(F)c(Br)cc3c12.CN1C(=O)C2(CN(C(=O)OC(C)(C)C)C2)c2c1cnc1cc(F)c(Br)cc21.

What is the InChIKey of tert-butyl 8'-bromo-7'-fluoro-3'-methyl-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-1-carboxylate;tert-butyl 8-bromo-7-fluoro-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-azetidine]-1'-carboxylate?

The InChIKey is DLXIDTJDUAYWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFN3O3.C18H17BrFN3O3/c1-18(2,3)27-17(26)24-8-19(9-24)15-10-5-11(20)12(21)6-13(10)22-7-14(15)23(4)16(19)25;1-17(2,3)26-16(25)23-7-18(8-23)14-9-4-10(19)11(20)5-12(9)21-6-13(14)22-15(18)24/h5-7H,8-9H2,1-4H3;4-6H,7-8H2,1-3H3,(H,22,24).

What are the key properties of tert-butyl 8'-bromo-7'-fluoro-3'-methyl-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-1-carboxylate;tert-butyl 8-bromo-7-fluoro-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-azetidine]-1'-carboxylate?

tert-butyl 8'-bromo-7'-fluoro-3'-methyl-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-1-carboxylate;tert-butyl 8-bromo-7-fluoro-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-azetidine]-1'-carboxylate has a molecular weight of 858.53 g/mol, XLogP of 7.18, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8'-bromo-7'-fluoro-3'-methyl-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-1-carboxylate;tert-butyl 8-bromo-7-fluoro-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-azetidine]-1'-carboxylate is sourced from PubChem (CID 164973676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).