ethyl 4-(6-bromo-4-fluoro-1-methylideneisoquinolin-2-yl)-2,2-dimethylbutanoate

C18H21BrFNO2 — CID 129239310

IUPACethyl 4-(6-bromo-4-fluoro-1-methylideneisoquinolin-2-yl)-2,2-dimethylbutanoate
SMILESC=C1c2ccc(Br)cc2C(F)=CN1CCC(C)(C)C(=O)OCC
InChIInChI=1S/C18H21BrFNO2/c1-5-23-17(22)18(3,4)8-9-21-11-16(20)15-10-13(19)6-7-14(15)12(21)2/h6-7,10-11H,2,5,8-9H2,1,3-4H3
InChIKeyOIGSUNSACFWZDS-UHFFFAOYSA-N
MW382.27 g/mol
LogP4.98
Rot. Bonds5

About ethyl 4-(6-bromo-4-fluoro-1-methylideneisoquinolin-2-yl)-2,2-dimethylbutanoate

ethyl 4-(6-bromo-4-fluoro-1-methylideneisoquinolin-2-yl)-2,2-dimethylbutanoate (PubChem CID 129239310) has the molecular formula C18H21BrFNO2 and a molecular weight of 382.27 g/mol. Its IUPAC name is ethyl 4-(6-bromo-4-fluoro-1-methylideneisoquinolin-2-yl)-2,2-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 4-(6-bromo-4-fluoro-1-methylideneisoquinolin-2-yl)-2,2-dimethylbutanoate
PubChem CID129239310
Molecular FormulaC18H21BrFNO2
Molecular Weight382.27 g/mol
Exact Mass381.07
IUPAC Nameethyl 4-(6-bromo-4-fluoro-1-methylideneisoquinolin-2-yl)-2,2-dimethylbutanoate
SMILESC=C1c2ccc(Br)cc2C(F)=CN1CCC(C)(C)C(=O)OCC
InChIInChI=1S/C18H21BrFNO2/c1-5-23-17(22)18(3,4)8-9-21-11-16(20)15-10-13(19)6-7-14(15)12(21)2/h6-7,10-11H,2,5,8-9H2,1,3-4H3
InChIKeyOIGSUNSACFWZDS-UHFFFAOYSA-N
XLogP4.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.27
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 4-(6-bromo-4-fluoro-1-methylideneisoquinolin-2-yl)-2,2-dimethylbutanoate 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 ethyl 4-(6-bromo-4-fluoro-1-methylideneisoquinolin-2-yl)-2,2-dimethylbutanoate?
The IUPAC name of ethyl 4-(6-bromo-4-fluoro-1-methylideneisoquinolin-2-yl)-2,2-dimethylbutanoate (CID 129239310) is ethyl 4-(6-bromo-4-fluoro-1-methylideneisoquinolin-2-yl)-2,2-dimethylbutanoate.
What is the SMILES notation for ethyl 4-(6-bromo-4-fluoro-1-methylideneisoquinolin-2-yl)-2,2-dimethylbutanoate?
The canonical SMILES for ethyl 4-(6-bromo-4-fluoro-1-methylideneisoquinolin-2-yl)-2,2-dimethylbutanoate is C=C1c2ccc(Br)cc2C(F)=CN1CCC(C)(C)C(=O)OCC.
What is the InChIKey of ethyl 4-(6-bromo-4-fluoro-1-methylideneisoquinolin-2-yl)-2,2-dimethylbutanoate?
The InChIKey is OIGSUNSACFWZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrFNO2/c1-5-23-17(22)18(3,4)8-9-21-11-16(20)15-10-13(19)6-7-14(15)12(21)2/h6-7,10-11H,2,5,8-9H2,1,3-4H3.
What are the key properties of ethyl 4-(6-bromo-4-fluoro-1-methylideneisoquinolin-2-yl)-2,2-dimethylbutanoate?
ethyl 4-(6-bromo-4-fluoro-1-methylideneisoquinolin-2-yl)-2,2-dimethylbutanoate has a molecular weight of 382.27 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6-bromo-4-fluoro-1-methylideneisoquinolin-2-yl)-2,2-dimethylbutanoate is sourced from PubChem (CID 129239310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).