tert-butyl 4-(7-bromo-8-chloro-6-fluoro-2,4-dioxo-3,5-dihydroimidazo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate

C20H21BrClFN4O4 — CID 166478455

IUPACtert-butyl 4-(7-bromo-8-chloro-6-fluoro-2,4-dioxo-3,5-dihydroimidazo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2c(=O)[nH]c3c(=O)[nH]c4c(F)c(Br)c(Cl)cc4c32)CC1
InChIInChI=1S/C20H21BrClFN4O4/c1-20(2,3)31-19(30)26-6-4-9(5-7-26)27-16-10-8-11(22)12(21)13(23)14(10)24-17(28)15(16)25-18(27)29/h8-9H,4-7H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyFVTXKBFQROSBRQ-UHFFFAOYSA-N
MW515.77 g/mol
LogP4.30
Rot. Bonds1

About tert-butyl 4-(7-bromo-8-chloro-6-fluoro-2,4-dioxo-3,5-dihydroimidazo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate

tert-butyl 4-(7-bromo-8-chloro-6-fluoro-2,4-dioxo-3,5-dihydroimidazo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate (PubChem CID 166478455) has the molecular formula C20H21BrClFN4O4 and a molecular weight of 515.77 g/mol. Its IUPAC name is tert-butyl 4-(7-bromo-8-chloro-6-fluoro-2,4-dioxo-3,5-dihydroimidazo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(7-bromo-8-chloro-6-fluoro-2,4-dioxo-3,5-dihydroimidazo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate
PubChem CID166478455
Molecular FormulaC20H21BrClFN4O4
Molecular Weight515.77 g/mol
Exact Mass514.04
IUPAC Nametert-butyl 4-(7-bromo-8-chloro-6-fluoro-2,4-dioxo-3,5-dihydroimidazo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2c(=O)[nH]c3c(=O)[nH]c4c(F)c(Br)c(Cl)cc4c32)CC1
InChIInChI=1S/C20H21BrClFN4O4/c1-20(2,3)31-19(30)26-6-4-9(5-7-26)27-16-10-8-11(22)12(21)13(23)14(10)24-17(28)15(16)25-18(27)29/h8-9H,4-7H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyFVTXKBFQROSBRQ-UHFFFAOYSA-N
XLogP4.30
TPSA100.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.77
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(7-bromo-8-chloro-6-fluoro-2,4-dioxo-3,5-dihydroimidazo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(6-hydroxy-2,4-dioxopyrimidin-1-yl)piperidine-1-carboxylate
CID 91537808
tert-butyl 4-(5-chloro-6-methoxy-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59850206
tert-butyl 4-(4-bromo-2-oxo-3H-benzimidazol-1-yl)azepane-1-carboxylate
CID 155679472
6-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 59846683
tert-butyl 4-(5-chloro-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate
CID 87278624
tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118010241
tert-butyl 4-[6-(1-naphthalen-2-ylethylamino)-2,4-dioxo-1H-pyrimidin-3-yl]piperidine-1-carboxylate
CID 178165252
tert-butyl (3R)-3-(5-bromo-2-oxo-3H-benzimidazol-1-yl)pyrrolidine-1-carboxylate
CID 72942826
tert-butyl 4-(5-cyano-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 18509724
tert-butyl 8-bromo-9-chloro-7-fluoro-3-oxospiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-1'-carboxylate
CID 157132239
tert-butyl 4-(5-naphthalen-2-yl-2-oxo-1H-imidazol-3-yl)piperidine-1-carboxylate
CID 18321429
tert-butyl 4-(4-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 155760884

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7-bromo-8-chloro-6-fluoro-2,4-dioxo-3,5-dihydroimidazo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 4-(7-bromo-8-chloro-6-fluoro-2,4-dioxo-3,5-dihydroimidazo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(7-bromo-8-chloro-6-fluoro-2,4-dioxo-3,5-dihydroimidazo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(7-bromo-8-chloro-6-fluoro-2,4-dioxo-3,5-dihydroimidazo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2c(=O)[nH]c3c(=O)[nH]c4c(F)c(Br)c(Cl)cc4c32)CC1.
What is the InChIKey of tert-butyl 4-(7-bromo-8-chloro-6-fluoro-2,4-dioxo-3,5-dihydroimidazo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate?
The InChIKey is FVTXKBFQROSBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClFN4O4/c1-20(2,3)31-19(30)26-6-4-9(5-7-26)27-16-10-8-11(22)12(21)13(23)14(10)24-17(28)15(16)25-18(27)29/h8-9H,4-7H2,1-3H3,(H,24,28)(H,25,29).
What are the key properties of tert-butyl 4-(7-bromo-8-chloro-6-fluoro-2,4-dioxo-3,5-dihydroimidazo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate?
tert-butyl 4-(7-bromo-8-chloro-6-fluoro-2,4-dioxo-3,5-dihydroimidazo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate has a molecular weight of 515.77 g/mol, XLogP of 4.30, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(7-bromo-8-chloro-6-fluoro-2,4-dioxo-3,5-dihydroimidazo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 166478455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).