methyl 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate

C18H15BrFNO4 — CID 167507152

IUPACmethyl 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate
SMILESCOC(=O)C1c2c(Br)cc(F)cc2C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C18H15BrFNO4/c1-24-12-5-3-10(4-6-12)9-21-16(18(23)25-2)15-13(17(21)22)7-11(20)8-14(15)19/h3-8,16H,9H2,1-2H3
InChIKeyOSVOWYFIWAKRKU-UHFFFAOYSA-N
MW408.22 g/mol
LogP3.47
Rot. Bonds4

About methyl 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate

methyl 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate (PubChem CID 167507152) has the molecular formula C18H15BrFNO4 and a molecular weight of 408.22 g/mol. Its IUPAC name is methyl 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate
PubChem CID167507152
Molecular FormulaC18H15BrFNO4
Molecular Weight408.22 g/mol
Exact Mass407.02
IUPAC Namemethyl 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate
SMILESCOC(=O)C1c2c(Br)cc(F)cc2C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C18H15BrFNO4/c1-24-12-5-3-10(4-6-12)9-21-16(18(23)25-2)15-13(17(21)22)7-11(20)8-14(15)19/h3-8,16H,9H2,1-2H3
InChIKeyOSVOWYFIWAKRKU-UHFFFAOYSA-N
XLogP3.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.22
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-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

Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate?
The IUPAC name of methyl 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate (CID 167507152) is methyl 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate.
What is the SMILES notation for methyl 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate?
The canonical SMILES for methyl 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate is COC(=O)C1c2c(Br)cc(F)cc2C(=O)N1Cc1ccc(OC)cc1.
What is the InChIKey of methyl 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate?
The InChIKey is OSVOWYFIWAKRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFNO4/c1-24-12-5-3-10(4-6-12)9-21-16(18(23)25-2)15-13(17(21)22)7-11(20)8-14(15)19/h3-8,16H,9H2,1-2H3.
What are the key properties of methyl 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate?
methyl 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate has a molecular weight of 408.22 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate is sourced from PubChem (CID 167507152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).