benzyl 6-bromo-7-fluoro-2-(4-fluorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C23H18BrF2NO2 — CID 132590041

IUPACbenzyl 6-bromo-7-fluoro-2-(4-fluorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESO=C(OCc1ccccc1)N1c2cc(F)c(Br)cc2CCC1c1ccc(F)cc1
InChIInChI=1S/C23H18BrF2NO2/c24-19-12-17-8-11-21(16-6-9-18(25)10-7-16)27(22(17)13-20(19)26)23(28)29-14-15-4-2-1-3-5-15/h1-7,9-10,12-13,21H,8,11,14H2
InChIKeyGVGRLTZBYWCBAU-UHFFFAOYSA-N
MW458.30 g/mol
LogP6.56
Rot. Bonds3

About benzyl 6-bromo-7-fluoro-2-(4-fluorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate

benzyl 6-bromo-7-fluoro-2-(4-fluorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 132590041) has the molecular formula C23H18BrF2NO2 and a molecular weight of 458.30 g/mol. Its IUPAC name is benzyl 6-bromo-7-fluoro-2-(4-fluorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namebenzyl 6-bromo-7-fluoro-2-(4-fluorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID132590041
Molecular FormulaC23H18BrF2NO2
Molecular Weight458.30 g/mol
Exact Mass457.05
IUPAC Namebenzyl 6-bromo-7-fluoro-2-(4-fluorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESO=C(OCc1ccccc1)N1c2cc(F)c(Br)cc2CCC1c1ccc(F)cc1
InChIInChI=1S/C23H18BrF2NO2/c24-19-12-17-8-11-21(16-6-9-18(25)10-7-16)27(22(17)13-20(19)26)23(28)29-14-15-4-2-1-3-5-15/h1-7,9-10,12-13,21H,8,11,14H2
InChIKeyGVGRLTZBYWCBAU-UHFFFAOYSA-N
XLogP6.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.30
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl 7-bromo-6-fluoro-2-(2-fluorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590308
benzyl 7-bromo-2-(2-chlorophenyl)-6-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590302
benzyl 7-bromo-2-(4-chlorophenyl)-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590252
benzyl 6-bromo-2-(4-fluorophenyl)-8-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590063
benzyl 6-bromo-2-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590117
(2R)-6-bromo-1-phenylmethoxycarbonyl-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 154803661
benzyl 8-bromo-2-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589940
benzyl 8-bromo-2-(3-fluorophenyl)-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590024
benzyl 8-bromo-2-(3-chlorophenyl)-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590126
benzyl 6-bromo-7-methoxy-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589238
6-fluoro-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylic acid
CID 165438394
benzyl 5-bromo-2-cyclopropyl-6-fluoro-1-(4-fluorophenyl)sulfinylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate
CID 144865031

Frequently Asked Questions

What is the IUPAC name of benzyl 6-bromo-7-fluoro-2-(4-fluorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of benzyl 6-bromo-7-fluoro-2-(4-fluorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 132590041) is benzyl 6-bromo-7-fluoro-2-(4-fluorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for benzyl 6-bromo-7-fluoro-2-(4-fluorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for benzyl 6-bromo-7-fluoro-2-(4-fluorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate is O=C(OCc1ccccc1)N1c2cc(F)c(Br)cc2CCC1c1ccc(F)cc1.
What is the InChIKey of benzyl 6-bromo-7-fluoro-2-(4-fluorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is GVGRLTZBYWCBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrF2NO2/c24-19-12-17-8-11-21(16-6-9-18(25)10-7-16)27(22(17)13-20(19)26)23(28)29-14-15-4-2-1-3-5-15/h1-7,9-10,12-13,21H,8,11,14H2.
What are the key properties of benzyl 6-bromo-7-fluoro-2-(4-fluorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
benzyl 6-bromo-7-fluoro-2-(4-fluorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 458.30 g/mol, XLogP of 6.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-bromo-7-fluoro-2-(4-fluorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 132590041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).