butyl 5-[(7-bromo-8-fluoro-6-iodo-2-methylsulfanyl-3-nitroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate

C20H21BrFIN4O4S — CID 175843142

IUPACbutyl 5-[(7-bromo-8-fluoro-6-iodo-2-methylsulfanyl-3-nitroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCCCCOC(=O)N1CC2CC1C2Nc1c([N+](=O)[O-])c(SC)nc2c(F)c(Br)c(I)cc12
InChIInChI=1S/C20H21BrFIN4O4S/c1-3-4-5-31-20(28)26-8-9-6-12(26)15(9)24-17-10-7-11(23)13(21)14(22)16(10)25-19(32-2)18(17)27(29)30/h7,9,12,15H,3-6,8H2,1-2H3,(H,24,25)
InChIKeyOMVJNBKVJUTKJU-UHFFFAOYSA-N
MW639.28 g/mol
LogP5.79
Rot. Bonds7

About butyl 5-[(7-bromo-8-fluoro-6-iodo-2-methylsulfanyl-3-nitroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate

butyl 5-[(7-bromo-8-fluoro-6-iodo-2-methylsulfanyl-3-nitroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 175843142) has the molecular formula C20H21BrFIN4O4S and a molecular weight of 639.28 g/mol. Its IUPAC name is butyl 5-[(7-bromo-8-fluoro-6-iodo-2-methylsulfanyl-3-nitroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

Compound Namebutyl 5-[(7-bromo-8-fluoro-6-iodo-2-methylsulfanyl-3-nitroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
PubChem CID175843142
Molecular FormulaC20H21BrFIN4O4S
Molecular Weight639.28 g/mol
Exact Mass637.95
IUPAC Namebutyl 5-[(7-bromo-8-fluoro-6-iodo-2-methylsulfanyl-3-nitroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCCCCOC(=O)N1CC2CC1C2Nc1c([N+](=O)[O-])c(SC)nc2c(F)c(Br)c(I)cc12
InChIInChI=1S/C20H21BrFIN4O4S/c1-3-4-5-31-20(28)26-8-9-6-12(26)15(9)24-17-10-7-11(23)13(21)14(22)16(10)25-19(32-2)18(17)27(29)30/h7,9,12,15H,3-6,8H2,1-2H3,(H,24,25)
InChIKeyOMVJNBKVJUTKJU-UHFFFAOYSA-N
XLogP5.79
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.28
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze butyl 5-[(7-bromo-8-fluoro-6-iodo-2-methylsulfanyl-3-nitroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(5S)-5-[(7-bromo-8-fluoro-6-iodo-2-methylsulfanyl-3-nitroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid
CID 175983986
(5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-iodo-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid
CID 175983990
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
butyl (1R,4R,5S)-5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 175884225
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
7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodo-4-methylsulfanylquinazoline
CID 177213366
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
1-O-tert-butyl 3-O-methyl 3-[7-bromo-8-fluoro-6-iodo-2-[(1-methylpyrrolidin-2-yl)methoxy]-3-nitroquinolin-4-yl]piperidine-1,3-dicarboxylate
CID 166665024
7-bromo-2-(1-ethylpiperidin-4-yl)-8-fluoro-6-iodo-3H-quinazolin-4-one
CID 155244550
butyl 2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 175737016
ethyl (2R)-2-(5-bromo-6-fluoro-7-nitroindazol-1-yl)propanoate
CID 171544961
butyl (2S,4S)-2-methyl-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 171820880

Frequently Asked Questions

What is the IUPAC name of butyl 5-[(7-bromo-8-fluoro-6-iodo-2-methylsulfanyl-3-nitroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The IUPAC name of butyl 5-[(7-bromo-8-fluoro-6-iodo-2-methylsulfanyl-3-nitroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 175843142) is butyl 5-[(7-bromo-8-fluoro-6-iodo-2-methylsulfanyl-3-nitroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate.
What is the SMILES notation for butyl 5-[(7-bromo-8-fluoro-6-iodo-2-methylsulfanyl-3-nitroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The canonical SMILES for butyl 5-[(7-bromo-8-fluoro-6-iodo-2-methylsulfanyl-3-nitroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate is CCCCOC(=O)N1CC2CC1C2Nc1c([N+](=O)[O-])c(SC)nc2c(F)c(Br)c(I)cc12.
What is the InChIKey of butyl 5-[(7-bromo-8-fluoro-6-iodo-2-methylsulfanyl-3-nitroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is OMVJNBKVJUTKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrFIN4O4S/c1-3-4-5-31-20(28)26-8-9-6-12(26)15(9)24-17-10-7-11(23)13(21)14(22)16(10)25-19(32-2)18(17)27(29)30/h7,9,12,15H,3-6,8H2,1-2H3,(H,24,25).
What are the key properties of butyl 5-[(7-bromo-8-fluoro-6-iodo-2-methylsulfanyl-3-nitroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
butyl 5-[(7-bromo-8-fluoro-6-iodo-2-methylsulfanyl-3-nitroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 639.28 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-[(7-bromo-8-fluoro-6-iodo-2-methylsulfanyl-3-nitroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 175843142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).