tert-butyl 2-[(7-benzyl-6-bromo-4-oxo-1H-quinoline-3-carbonyl)amino]acetate

C23H23BrN2O4 — CID 118578563

IUPACtert-butyl 2-[(7-benzyl-6-bromo-4-oxo-1H-quinoline-3-carbonyl)amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)c1c[nH]c2cc(Cc3ccccc3)c(Br)cc2c1=O
InChIInChI=1S/C23H23BrN2O4/c1-23(2,3)30-20(27)13-26-22(29)17-12-25-19-10-15(9-14-7-5-4-6-8-14)18(24)11-16(19)21(17)28/h4-8,10-12H,9,13H2,1-3H3,(H,25,28)(H,26,29)
InChIKeyAHBGGXJSXCFSKU-UHFFFAOYSA-N
MW471.35 g/mol
LogP3.95
Rot. Bonds5

About tert-butyl 2-[(7-benzyl-6-bromo-4-oxo-1H-quinoline-3-carbonyl)amino]acetate

tert-butyl 2-[(7-benzyl-6-bromo-4-oxo-1H-quinoline-3-carbonyl)amino]acetate (PubChem CID 118578563) has the molecular formula C23H23BrN2O4 and a molecular weight of 471.35 g/mol. Its IUPAC name is tert-butyl 2-[(7-benzyl-6-bromo-4-oxo-1H-quinoline-3-carbonyl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(7-benzyl-6-bromo-4-oxo-1H-quinoline-3-carbonyl)amino]acetate
PubChem CID118578563
Molecular FormulaC23H23BrN2O4
Molecular Weight471.35 g/mol
Exact Mass470.08
IUPAC Nametert-butyl 2-[(7-benzyl-6-bromo-4-oxo-1H-quinoline-3-carbonyl)amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)c1c[nH]c2cc(Cc3ccccc3)c(Br)cc2c1=O
InChIInChI=1S/C23H23BrN2O4/c1-23(2,3)30-20(27)13-26-22(29)17-12-25-19-10-15(9-14-7-5-4-6-8-14)18(24)11-16(19)21(17)28/h4-8,10-12H,9,13H2,1-3H3,(H,25,28)(H,26,29)
InChIKeyAHBGGXJSXCFSKU-UHFFFAOYSA-N
XLogP3.95
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.35
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[(7-benzyl-6-bromo-4-oxo-1H-quinoline-3-carbonyl)amino]acetate with MolForge

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Related Compounds

methyl 2-[[6-[(2-fluorophenyl)methyl]-4-oxo-1H-quinoline-3-carbonyl]amino]acetate
CID 118578514
tert-butyl 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]acetate
CID 10040581
6-benzyl-N-(2-(18F)fluoroethyl)-4-oxo-1H-quinoline-3-carboxamide
CID 25210565
N-benzyl-6-methoxy-4-oxo-1H-quinoline-3-carboxamide
CID 18473067
3-(2-benzylbenzoyl)-6,7-dimethoxy-1H-quinolin-4-one
CID 166439485
methyl 2-[(2-benzylbenzoyl)amino]acetate
CID 78800072
tert-butyl 2-[(2-chlorobenzoyl)amino]acetate
CID 78966461
methyl 2-(1H-indole-3-carbonylamino)acetate
CID 43406378
N-[2-[(2-amino-2-methylpropyl)amino]-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide;hydrochloride
CID 119630571
9-oxo-N-(2-phenylethyl)-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoline-8-carboxamide
CID 43813773
2-(4-bromophenyl)acetic acid;tert-butyl 2-[[2-(4-bromophenyl)acetyl]amino]acetate
CID 160789359
3-[(5,6-dibromo-1H-indole-3-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 115427247

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(7-benzyl-6-bromo-4-oxo-1H-quinoline-3-carbonyl)amino]acetate?
The IUPAC name of tert-butyl 2-[(7-benzyl-6-bromo-4-oxo-1H-quinoline-3-carbonyl)amino]acetate (CID 118578563) is tert-butyl 2-[(7-benzyl-6-bromo-4-oxo-1H-quinoline-3-carbonyl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[(7-benzyl-6-bromo-4-oxo-1H-quinoline-3-carbonyl)amino]acetate?
The canonical SMILES for tert-butyl 2-[(7-benzyl-6-bromo-4-oxo-1H-quinoline-3-carbonyl)amino]acetate is CC(C)(C)OC(=O)CNC(=O)c1c[nH]c2cc(Cc3ccccc3)c(Br)cc2c1=O.
What is the InChIKey of tert-butyl 2-[(7-benzyl-6-bromo-4-oxo-1H-quinoline-3-carbonyl)amino]acetate?
The InChIKey is AHBGGXJSXCFSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN2O4/c1-23(2,3)30-20(27)13-26-22(29)17-12-25-19-10-15(9-14-7-5-4-6-8-14)18(24)11-16(19)21(17)28/h4-8,10-12H,9,13H2,1-3H3,(H,25,28)(H,26,29).
What are the key properties of tert-butyl 2-[(7-benzyl-6-bromo-4-oxo-1H-quinoline-3-carbonyl)amino]acetate?
tert-butyl 2-[(7-benzyl-6-bromo-4-oxo-1H-quinoline-3-carbonyl)amino]acetate has a molecular weight of 471.35 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(7-benzyl-6-bromo-4-oxo-1H-quinoline-3-carbonyl)amino]acetate is sourced from PubChem (CID 118578563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).