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

C24H21BrFNO3 — CID 132590117

IUPACbenzyl 6-bromo-2-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOc1cc2c(cc1Br)CCC(c1ccccc1F)N2C(=O)OCc1ccccc1
InChIInChI=1S/C24H21BrFNO3/c1-29-23-14-22-17(13-19(23)25)11-12-21(18-9-5-6-10-20(18)26)27(22)24(28)30-15-16-7-3-2-4-8-16/h2-10,13-14,21H,11-12,15H2,1H3
InChIKeyLPNCAXABPVQCRE-UHFFFAOYSA-N
MW470.34 g/mol
LogP6.43
Rot. Bonds4

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

benzyl 6-bromo-2-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 132590117) has the molecular formula C24H21BrFNO3 and a molecular weight of 470.34 g/mol. Its IUPAC name is benzyl 6-bromo-2-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namebenzyl 6-bromo-2-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID132590117
Molecular FormulaC24H21BrFNO3
Molecular Weight470.34 g/mol
Exact Mass469.07
IUPAC Namebenzyl 6-bromo-2-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOc1cc2c(cc1Br)CCC(c1ccccc1F)N2C(=O)OCc1ccccc1
InChIInChI=1S/C24H21BrFNO3/c1-29-23-14-22-17(13-19(23)25)11-12-21(18-9-5-6-10-20(18)26)27(22)24(28)30-15-16-7-3-2-4-8-16/h2-10,13-14,21H,11-12,15H2,1H3
InChIKeyLPNCAXABPVQCRE-UHFFFAOYSA-N
XLogP6.43
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.34
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-(4-chlorophenyl)-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590252
benzyl 6-bromo-7-methoxy-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589238
benzyl 7-bromo-2-(2-chlorophenyl)-6-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590302
benzyl 6-bromo-7-fluoro-2-(4-fluorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590041
benzyl 6-bromo-5-chloro-2-(2-chlorophenyl)-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589979
(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 7-bromo-2-ethyl-5-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589359
(2S,4R)-2-(2-fluorophenyl)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 165141948
6-bromo-2-(2-fluorophenyl)-7-methoxy-1,2,3,4-tetrahydroquinoline
CID 132590115
benzyl 6-bromo-2-ethyl-5,8-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589392

Frequently Asked Questions

What is the IUPAC name of benzyl 6-bromo-2-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of benzyl 6-bromo-2-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate (CID 132590117) is benzyl 6-bromo-2-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for benzyl 6-bromo-2-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for benzyl 6-bromo-2-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate is COc1cc2c(cc1Br)CCC(c1ccccc1F)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 6-bromo-2-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is LPNCAXABPVQCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrFNO3/c1-29-23-14-22-17(13-19(23)25)11-12-21(18-9-5-6-10-20(18)26)27(22)24(28)30-15-16-7-3-2-4-8-16/h2-10,13-14,21H,11-12,15H2,1H3.
What are the key properties of benzyl 6-bromo-2-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate?
benzyl 6-bromo-2-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 470.34 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-bromo-2-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 132590117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).