tert-butyl 4-[1-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]benzimidazol-2-yl]piperidine-1-carboxylate

C27H28F2N4O3 — CID 59740693

IUPACtert-butyl 4-[1-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]benzimidazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc3ccccc3n2Cc2cc(=O)[nH]c3c(F)c(F)ccc23)CC1
InChIInChI=1S/C27H28F2N4O3/c1-27(2,3)36-26(35)32-12-10-16(11-13-32)25-30-20-6-4-5-7-21(20)33(25)15-17-14-22(34)31-24-18(17)8-9-19(28)23(24)29/h4-9,14,16H,10-13,15H2,1-3H3,(H,31,34)
InChIKeyWBADGOBQRXEUGO-UHFFFAOYSA-N
MW494.54 g/mol
LogP5.32
Rot. Bonds3

About tert-butyl 4-[1-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]benzimidazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[1-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]benzimidazol-2-yl]piperidine-1-carboxylate (PubChem CID 59740693) has the molecular formula C27H28F2N4O3 and a molecular weight of 494.54 g/mol. Its IUPAC name is tert-butyl 4-[1-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]benzimidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]benzimidazol-2-yl]piperidine-1-carboxylate
PubChem CID59740693
Molecular FormulaC27H28F2N4O3
Molecular Weight494.54 g/mol
Exact Mass494.21
IUPAC Nametert-butyl 4-[1-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]benzimidazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc3ccccc3n2Cc2cc(=O)[nH]c3c(F)c(F)ccc23)CC1
InChIInChI=1S/C27H28F2N4O3/c1-27(2,3)36-26(35)32-12-10-16(11-13-32)25-30-20-6-4-5-7-21(20)33(25)15-17-14-22(34)31-24-18(17)8-9-19(28)23(24)29/h4-9,14,16H,10-13,15H2,1-3H3,(H,31,34)
InChIKeyWBADGOBQRXEUGO-UHFFFAOYSA-N
XLogP5.32
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.54
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[1-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]benzimidazol-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

4-[[2-[(Z)-but-2-en-2-yl]benzimidazol-1-yl]methyl]-7,8-difluoro-1H-quinolin-2-one
CID 59740628
4-[[2-(cyclobutadienyl)benzimidazol-1-yl]methyl]-7,8-difluoro-1H-quinolin-2-one
CID 68914589
7,8-difluoro-4-[[2-(3-fluorophenyl)benzimidazol-1-yl]methyl]-1H-quinolin-2-one
CID 24782141
tert-butyl 4-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate
CID 71647197
tert-butyl 4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-1-carboxylate;2-cyclohexyl-1-[(3-fluorophenyl)methyl]benzimidazole;cyclohexyl-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone;cyclopentyl-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone;cyclopropyl-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone
CID 158869654
7,8-difluoro-4-[(2-pyridin-3-ylbenzimidazol-1-yl)methyl]-1H-quinolin-2-one
CID 24782902
tert-butyl 4-(2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylate
CID 136962861
tert-butyl 3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]amino]pyrrolidine-1-carboxylate
CID 71629675
tert-butyl (3R)-3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 97171346
tert-butyl (3R)-3-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]oxypyrrolidine-1-carboxylate
CID 71629538
7,8-difluoro-4-[[2-(3-methylcyclobutyl)imidazo[4,5-b]pyrazin-3-yl]methyl]-1H-quinolin-2-one
CID 68892708
tert-butyl 4-quinolin-3-ylpiperidine-1-carboxylate
CID 102136032

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]benzimidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]benzimidazol-2-yl]piperidine-1-carboxylate (CID 59740693) is tert-butyl 4-[1-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]benzimidazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]benzimidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]benzimidazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc3ccccc3n2Cc2cc(=O)[nH]c3c(F)c(F)ccc23)CC1.
What is the InChIKey of tert-butyl 4-[1-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]benzimidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is WBADGOBQRXEUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N4O3/c1-27(2,3)36-26(35)32-12-10-16(11-13-32)25-30-20-6-4-5-7-21(20)33(25)15-17-14-22(34)31-24-18(17)8-9-19(28)23(24)29/h4-9,14,16H,10-13,15H2,1-3H3,(H,31,34).
What are the key properties of tert-butyl 4-[1-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]benzimidazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]benzimidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 494.54 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]benzimidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59740693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).