tert-butyl (1R,4R,5S)-5-[(3-amino-7-bromo-2,6-dichloro-8-fluoroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate

C19H20BrCl2FN4O2 — CID 158685183

IUPACtert-butyl (1R,4R,5S)-5-[(3-amino-7-bromo-2,6-dichloro-8-fluoroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1[C@H]2Nc1c(N)c(Cl)nc2c(F)c(Br)c(Cl)cc12
InChIInChI=1S/C19H20BrCl2FN4O2/c1-19(2,3)29-18(28)27-6-7-4-10(27)14(7)25-16-8-5-9(21)11(20)12(23)15(8)26-17(22)13(16)24/h5,7,10,14H,4,6,24H2,1-3H3,(H,25,26)/t7-,10-,14+/m1/s1
InChIKeyIFQMOULNAUDSJE-LXORQNMDSA-N
MW506.20 g/mol
LogP5.45
Rot. Bonds2

About tert-butyl (1R,4R,5S)-5-[(3-amino-7-bromo-2,6-dichloro-8-fluoroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate

tert-butyl (1R,4R,5S)-5-[(3-amino-7-bromo-2,6-dichloro-8-fluoroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 158685183) has the molecular formula C19H20BrCl2FN4O2 and a molecular weight of 506.20 g/mol. Its IUPAC name is tert-butyl (1R,4R,5S)-5-[(3-amino-7-bromo-2,6-dichloro-8-fluoroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4R,5S)-5-[(3-amino-7-bromo-2,6-dichloro-8-fluoroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
PubChem CID158685183
Molecular FormulaC19H20BrCl2FN4O2
Molecular Weight506.20 g/mol
Exact Mass504.01
IUPAC Nametert-butyl (1R,4R,5S)-5-[(3-amino-7-bromo-2,6-dichloro-8-fluoroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1[C@H]2Nc1c(N)c(Cl)nc2c(F)c(Br)c(Cl)cc12
InChIInChI=1S/C19H20BrCl2FN4O2/c1-19(2,3)29-18(28)27-6-7-4-10(27)14(7)25-16-8-5-9(21)11(20)12(23)15(8)26-17(22)13(16)24/h5,7,10,14H,4,6,24H2,1-3H3,(H,25,26)/t7-,10-,14+/m1/s1
InChIKeyIFQMOULNAUDSJE-LXORQNMDSA-N
XLogP5.45
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.20
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze tert-butyl (1R,4R,5S)-5-[(3-amino-7-bromo-2,6-dichloro-8-fluoroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 5-[[3-amino-7-bromo-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 166478443
tert-butyl 5-[[7-bromo-3-[(2-chloroacetyl)amino]-8-fluoro-6-iodo-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 168742816
tert-butyl 5-[[3-amino-7-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-1,6-naphthyridin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 167497707
ethyl 2-chloro-7-(2,3-dichlorophenyl)-8-fluoro-6-(2-isocyanoethyl)-4-[[(1R,4R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]amino]quinoline-3-carboxylate
CID 171404692
tert-butyl (1R,4R)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-(5-methoxy-5-oxopent-1-ynyl)-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 168734374
tert-butyl 5-(8-bromo-5-chloro-7-fluoro-9-iodo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 168742810
tert-butyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 130202300
tert-butyl 5-[7-bromo-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-2-[(dimethylamino)methyl]-6-fluoroimidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 175821939
tert-butyl (2R,5R)-4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 174152320
tert-butyl 5-[7-bromo-4-chloro-8-(2-cyanoethyl)-6-fluoro-2-(3-methoxy-3-oxopropyl)imidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 162207798
ethyl 6-(2-cyanoethyl)-7-(2,3-dichlorocyclohexa-1,3-dien-1-yl)-8-fluoro-2-methyl-4-[[(1R,4R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]amino]quinoline-3-carboxylate
CID 176797377
tert-butyl (2S,5S)-4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 135387432

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R,5S)-5-[(3-amino-7-bromo-2,6-dichloro-8-fluoroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1R,4R,5S)-5-[(3-amino-7-bromo-2,6-dichloro-8-fluoroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 158685183) is tert-butyl (1R,4R,5S)-5-[(3-amino-7-bromo-2,6-dichloro-8-fluoroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,4R,5S)-5-[(3-amino-7-bromo-2,6-dichloro-8-fluoroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,4R,5S)-5-[(3-amino-7-bromo-2,6-dichloro-8-fluoroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1[C@H]2Nc1c(N)c(Cl)nc2c(F)c(Br)c(Cl)cc12.
What is the InChIKey of tert-butyl (1R,4R,5S)-5-[(3-amino-7-bromo-2,6-dichloro-8-fluoroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is IFQMOULNAUDSJE-LXORQNMDSA-N. The full InChI is InChI=1S/C19H20BrCl2FN4O2/c1-19(2,3)29-18(28)27-6-7-4-10(27)14(7)25-16-8-5-9(21)11(20)12(23)15(8)26-17(22)13(16)24/h5,7,10,14H,4,6,24H2,1-3H3,(H,25,26)/t7-,10-,14+/m1/s1.
What are the key properties of tert-butyl (1R,4R,5S)-5-[(3-amino-7-bromo-2,6-dichloro-8-fluoroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
tert-butyl (1R,4R,5S)-5-[(3-amino-7-bromo-2,6-dichloro-8-fluoroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 506.20 g/mol, XLogP of 5.45, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4R,5S)-5-[(3-amino-7-bromo-2,6-dichloro-8-fluoroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 158685183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).