tert-butyl 8-bromo-9-chloro-7-fluoro-3-oxospiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-1'-carboxylate

C18H17BrClFN4O3 — CID 157132239

IUPACtert-butyl 8-bromo-9-chloro-7-fluoro-3-oxospiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(C1)Nc1c(cnc3c(F)c(Br)c(Cl)cc13)NC2=O
InChIInChI=1S/C18H17BrClFN4O3/c1-17(2,3)28-16(27)25-6-18(7-25)15(26)23-10-5-22-14-8(13(10)24-18)4-9(20)11(19)12(14)21/h4-5,24H,6-7H2,1-3H3,(H,23,26)
InChIKeyAJFAHGFRNUONTK-UHFFFAOYSA-N
MW471.71 g/mol
LogP4.14
Rot. Bonds

About tert-butyl 8-bromo-9-chloro-7-fluoro-3-oxospiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-1'-carboxylate

tert-butyl 8-bromo-9-chloro-7-fluoro-3-oxospiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-1'-carboxylate (PubChem CID 157132239) has the molecular formula C18H17BrClFN4O3 and a molecular weight of 471.71 g/mol. Its IUPAC name is tert-butyl 8-bromo-9-chloro-7-fluoro-3-oxospiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-bromo-9-chloro-7-fluoro-3-oxospiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-1'-carboxylate
PubChem CID157132239
Molecular FormulaC18H17BrClFN4O3
Molecular Weight471.71 g/mol
Exact Mass470.02
IUPAC Nametert-butyl 8-bromo-9-chloro-7-fluoro-3-oxospiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(C1)Nc1c(cnc3c(F)c(Br)c(Cl)cc13)NC2=O
InChIInChI=1S/C18H17BrClFN4O3/c1-17(2,3)28-16(27)25-6-18(7-25)15(26)23-10-5-22-14-8(13(10)24-18)4-9(20)11(19)12(14)21/h4-5,24H,6-7H2,1-3H3,(H,23,26)
InChIKeyAJFAHGFRNUONTK-UHFFFAOYSA-N
XLogP4.14
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.71
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 8-bromo-9-chloro-7-fluoro-3-oxospiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-1'-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118010241
tert-butyl (4R,7R)-15-bromo-16-chloro-14-fluoro-4-methyl-8-oxo-9-(trideuteriomethyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
CID 166463263
tert-butyl (3R)-4-(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 138721296
tert-butyl (2S,5S)-4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 135387432
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
tert-butyl 4-(7-bromo-8-chloro-6-fluoro-2,4-dioxo-3,5-dihydroimidazo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate
CID 166478455
tert-butyl 9-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-1,9-diazaspiro[4.5]decane-1-carboxylate
CID 171422996
tert-butyl (2R,5R)-4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 174152320
tert-butyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 130202300
8-bromo-9-chloro-7-fluoro-1-prop-2-enoylspiro[4H-pyrazino[2,3-c]quinoline-2,3'-pyrrolidine]-3-one
CID 166667156
tert-butyl (3S)-4-(7-bromo-6-chloro-8-fluoro-2-methylsulfonylquinazolin-4-yl)-3-methylpiperazine-1-carboxylate
CID 171484065
tert-butyl (7S)-15-chloro-14-fluoro-8-oxo-2,5,9,12,16-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
CID 170562923

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-bromo-9-chloro-7-fluoro-3-oxospiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-1'-carboxylate?
The IUPAC name of tert-butyl 8-bromo-9-chloro-7-fluoro-3-oxospiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-1'-carboxylate (CID 157132239) is tert-butyl 8-bromo-9-chloro-7-fluoro-3-oxospiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 8-bromo-9-chloro-7-fluoro-3-oxospiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 8-bromo-9-chloro-7-fluoro-3-oxospiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CC2(C1)Nc1c(cnc3c(F)c(Br)c(Cl)cc13)NC2=O.
What is the InChIKey of tert-butyl 8-bromo-9-chloro-7-fluoro-3-oxospiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-1'-carboxylate?
The InChIKey is AJFAHGFRNUONTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClFN4O3/c1-17(2,3)28-16(27)25-6-18(7-25)15(26)23-10-5-22-14-8(13(10)24-18)4-9(20)11(19)12(14)21/h4-5,24H,6-7H2,1-3H3,(H,23,26).
What are the key properties of tert-butyl 8-bromo-9-chloro-7-fluoro-3-oxospiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-1'-carboxylate?
tert-butyl 8-bromo-9-chloro-7-fluoro-3-oxospiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-1'-carboxylate has a molecular weight of 471.71 g/mol, XLogP of 4.14, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-bromo-9-chloro-7-fluoro-3-oxospiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-1'-carboxylate is sourced from PubChem (CID 157132239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).