methyl (1R)-7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate

C21H19BrFNO4 — CID 175867995

IUPACmethyl (1R)-7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate
SMILESC=CC[C@]1(C(=O)OC)c2c(Br)cc(F)cc2C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C21H19BrFNO4/c1-4-9-21(20(26)28-3)18-16(10-14(23)11-17(18)22)19(25)24(21)12-13-5-7-15(27-2)8-6-13/h4-8,10-11H,1,9,12H2,2-3H3/t21-/m1/s1
InChIKeyIFPMTWHYIIQOJN-OAQYLSRUSA-N
MW448.29 g/mol
LogP4.20
Rot. Bonds6

About methyl (1R)-7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate

methyl (1R)-7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate (PubChem CID 175867995) has the molecular formula C21H19BrFNO4 and a molecular weight of 448.29 g/mol. Its IUPAC name is methyl (1R)-7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate
PubChem CID175867995
Molecular FormulaC21H19BrFNO4
Molecular Weight448.29 g/mol
Exact Mass447.05
IUPAC Namemethyl (1R)-7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate
SMILESC=CC[C@]1(C(=O)OC)c2c(Br)cc(F)cc2C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C21H19BrFNO4/c1-4-9-21(20(26)28-3)18-16(10-14(23)11-17(18)22)19(25)24(21)12-13-5-7-15(27-2)8-6-13/h4-8,10-11H,1,9,12H2,2-3H3/t21-/m1/s1
InChIKeyIFPMTWHYIIQOJN-OAQYLSRUSA-N
XLogP4.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.29
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R)-7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-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

5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylic acid
CID 170313231
methyl 4-chloro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylate
CID 167507097
5-bromo-6-fluoro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one
CID 172803387
methyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate
CID 169003710
2-[(3-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 53011572
(3R)-2-[(3,5-dimethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 93071568
(3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-[(3-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089379
(3S,5'S)-6-fluoro-2-[(4-methoxyphenyl)methyl]-1',5'-dimethylspiro[isoindole-3,3'-pyrrolidine]-1,2'-dione
CID 167507095
N-[(4-methoxyphenyl)methyl]-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 7772278
2-bromo-8-(2-chloro-5-fluorophenyl)-8-hydroxy-7-[(4-methoxyphenyl)methyl]pyrrolo[3,4-e][1,3]benzothiazol-6-one
CID 168908254
dimethyl (3E)-3-ethylidene-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2,2-dicarboxylate
CID 102473907
4-bromo-6-fluoro-3-[(4-methoxyphenyl)methyl]-1H-benzimidazol-2-one
CID 175994685

Frequently Asked Questions

What is the IUPAC name of methyl (1R)-7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate?
The IUPAC name of methyl (1R)-7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate (CID 175867995) is methyl (1R)-7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate.
What is the SMILES notation for methyl (1R)-7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate?
The canonical SMILES for methyl (1R)-7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate is C=CC[C@]1(C(=O)OC)c2c(Br)cc(F)cc2C(=O)N1Cc1ccc(OC)cc1.
What is the InChIKey of methyl (1R)-7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate?
The InChIKey is IFPMTWHYIIQOJN-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H19BrFNO4/c1-4-9-21(20(26)28-3)18-16(10-14(23)11-17(18)22)19(25)24(21)12-13-5-7-15(27-2)8-6-13/h4-8,10-11H,1,9,12H2,2-3H3/t21-/m1/s1.
What are the key properties of methyl (1R)-7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate?
methyl (1R)-7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate has a molecular weight of 448.29 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate is sourced from PubChem (CID 175867995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).