methyl 2-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C19H17BrF2N2O3 — CID 112805050

IUPACmethyl 2-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1CC(=O)Nc1c(F)cc(F)cc1Br
InChIInChI=1S/C19H17BrF2N2O3/c1-27-19(26)16-6-11-4-2-3-5-12(11)9-24(16)10-17(25)23-18-14(20)7-13(21)8-15(18)22/h2-5,7-8,16H,6,9-10H2,1H3,(H,23,25)
InChIKeyQGUQDWMBOKVADT-UHFFFAOYSA-N
MW439.26 g/mol
LogP3.27
Rot. Bonds4

About methyl 2-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl 2-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 112805050) has the molecular formula C19H17BrF2N2O3 and a molecular weight of 439.26 g/mol. Its IUPAC name is methyl 2-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID112805050
Molecular FormulaC19H17BrF2N2O3
Molecular Weight439.26 g/mol
Exact Mass438.04
IUPAC Namemethyl 2-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1CC(=O)Nc1c(F)cc(F)cc1Br
InChIInChI=1S/C19H17BrF2N2O3/c1-27-19(26)16-6-11-4-2-3-5-12(11)9-24(16)10-17(25)23-18-14(20)7-13(21)8-15(18)22/h2-5,7-8,16H,6,9-10H2,1H3,(H,23,25)
InChIKeyQGUQDWMBOKVADT-UHFFFAOYSA-N
XLogP3.27
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.26
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

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Related Compounds

methyl (3R)-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758692
methyl (3S)-2-[2-(4-chloroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758686
methyl 2-[2-(2,4-dichloroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 84830532
methyl 2-[2-(3-iodoanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 47006291
methyl 2-[2-[(3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]prop-2-enyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 70057574
methyl (3R)-2-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758716
methyl 2-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 112769330
methyl (3R)-2-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758632
methyl (3R)-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758476
methyl (3R)-2-[2-(benzylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758604
methyl (3R)-2-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758600
methyl (3R)-2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758250

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 112805050) is methyl 2-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2ccccc2CN1CC(=O)Nc1c(F)cc(F)cc1Br.
What is the InChIKey of methyl 2-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is QGUQDWMBOKVADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrF2N2O3/c1-27-19(26)16-6-11-4-2-3-5-12(11)9-24(16)10-17(25)23-18-14(20)7-13(21)8-15(18)22/h2-5,7-8,16H,6,9-10H2,1H3,(H,23,25).
What are the key properties of methyl 2-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 2-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 439.26 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 112805050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).