methyl 1-(4-chloro-2-methoxyphenyl)-4-fluoroisoquinoline-7-carboxylate

C18H13ClFNO3 — CID 67961990

IUPACmethyl 1-(4-chloro-2-methoxyphenyl)-4-fluoroisoquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(F)cnc(-c3ccc(Cl)cc3OC)c2c1
InChIInChI=1S/C18H13ClFNO3/c1-23-16-8-11(19)4-6-13(16)17-14-7-10(18(22)24-2)3-5-12(14)15(20)9-21-17/h3-9H,1-2H3
InChIKeyBPVUXJUJQRNTKT-UHFFFAOYSA-N
MW345.76 g/mol
LogP4.49
Rot. Bonds3

About methyl 1-(4-chloro-2-methoxyphenyl)-4-fluoroisoquinoline-7-carboxylate

methyl 1-(4-chloro-2-methoxyphenyl)-4-fluoroisoquinoline-7-carboxylate (PubChem CID 67961990) has the molecular formula C18H13ClFNO3 and a molecular weight of 345.76 g/mol. Its IUPAC name is methyl 1-(4-chloro-2-methoxyphenyl)-4-fluoroisoquinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-chloro-2-methoxyphenyl)-4-fluoroisoquinoline-7-carboxylate
PubChem CID67961990
Molecular FormulaC18H13ClFNO3
Molecular Weight345.76 g/mol
Exact Mass345.06
IUPAC Namemethyl 1-(4-chloro-2-methoxyphenyl)-4-fluoroisoquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(F)cnc(-c3ccc(Cl)cc3OC)c2c1
InChIInChI=1S/C18H13ClFNO3/c1-23-16-8-11(19)4-6-13(16)17-14-7-10(18(22)24-2)3-5-12(14)15(20)9-21-17/h3-9H,1-2H3
InChIKeyBPVUXJUJQRNTKT-UHFFFAOYSA-N
XLogP4.49
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.76
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 1-(4-chloro-2-methoxyphenyl)-4-fluoroisoquinoline-7-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 1-(4-chloro-2-methoxyphenyl)-4-fluoroisoquinoline-7-carboxylate?
The IUPAC name of methyl 1-(4-chloro-2-methoxyphenyl)-4-fluoroisoquinoline-7-carboxylate (CID 67961990) is methyl 1-(4-chloro-2-methoxyphenyl)-4-fluoroisoquinoline-7-carboxylate.
What is the SMILES notation for methyl 1-(4-chloro-2-methoxyphenyl)-4-fluoroisoquinoline-7-carboxylate?
The canonical SMILES for methyl 1-(4-chloro-2-methoxyphenyl)-4-fluoroisoquinoline-7-carboxylate is COC(=O)c1ccc2c(F)cnc(-c3ccc(Cl)cc3OC)c2c1.
What is the InChIKey of methyl 1-(4-chloro-2-methoxyphenyl)-4-fluoroisoquinoline-7-carboxylate?
The InChIKey is BPVUXJUJQRNTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFNO3/c1-23-16-8-11(19)4-6-13(16)17-14-7-10(18(22)24-2)3-5-12(14)15(20)9-21-17/h3-9H,1-2H3.
What are the key properties of methyl 1-(4-chloro-2-methoxyphenyl)-4-fluoroisoquinoline-7-carboxylate?
methyl 1-(4-chloro-2-methoxyphenyl)-4-fluoroisoquinoline-7-carboxylate has a molecular weight of 345.76 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-chloro-2-methoxyphenyl)-4-fluoroisoquinoline-7-carboxylate is sourced from PubChem (CID 67961990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).