8-chloro-4-(3-fluoro-4-methoxyphenyl)isoquinoline

C16H11ClFNO — CID 18788531

IUPAC8-chloro-4-(3-fluoro-4-methoxyphenyl)isoquinoline
SMILESCOc1ccc(-c2cncc3c(Cl)cccc23)cc1F
InChIInChI=1S/C16H11ClFNO/c1-20-16-6-5-10(7-15(16)18)12-8-19-9-13-11(12)3-2-4-14(13)17/h2-9H,1H3
InChIKeyPITRYNIWTYNVOV-UHFFFAOYSA-N
MW287.72 g/mol
LogP4.70
Rot. Bonds2

About 8-chloro-4-(3-fluoro-4-methoxyphenyl)isoquinoline

8-chloro-4-(3-fluoro-4-methoxyphenyl)isoquinoline (PubChem CID 18788531) has the molecular formula C16H11ClFNO and a molecular weight of 287.72 g/mol. Its IUPAC name is 8-chloro-4-(3-fluoro-4-methoxyphenyl)isoquinoline.

Molecular Properties

Compound Name8-chloro-4-(3-fluoro-4-methoxyphenyl)isoquinoline
PubChem CID18788531
Molecular FormulaC16H11ClFNO
Molecular Weight287.72 g/mol
Exact Mass287.05
IUPAC Name8-chloro-4-(3-fluoro-4-methoxyphenyl)isoquinoline
SMILESCOc1ccc(-c2cncc3c(Cl)cccc23)cc1F
InChIInChI=1S/C16H11ClFNO/c1-20-16-6-5-10(7-15(16)18)12-8-19-9-13-11(12)3-2-4-14(13)17/h2-9H,1H3
InChIKeyPITRYNIWTYNVOV-UHFFFAOYSA-N
XLogP4.70
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 8-chloro-4-(3-fluoro-4-methoxyphenyl)isoquinoline 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 8-chloro-4-(3-fluoro-4-methoxyphenyl)isoquinoline?
The IUPAC name of 8-chloro-4-(3-fluoro-4-methoxyphenyl)isoquinoline (CID 18788531) is 8-chloro-4-(3-fluoro-4-methoxyphenyl)isoquinoline.
What is the SMILES notation for 8-chloro-4-(3-fluoro-4-methoxyphenyl)isoquinoline?
The canonical SMILES for 8-chloro-4-(3-fluoro-4-methoxyphenyl)isoquinoline is COc1ccc(-c2cncc3c(Cl)cccc23)cc1F.
What is the InChIKey of 8-chloro-4-(3-fluoro-4-methoxyphenyl)isoquinoline?
The InChIKey is PITRYNIWTYNVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFNO/c1-20-16-6-5-10(7-15(16)18)12-8-19-9-13-11(12)3-2-4-14(13)17/h2-9H,1H3.
What are the key properties of 8-chloro-4-(3-fluoro-4-methoxyphenyl)isoquinoline?
8-chloro-4-(3-fluoro-4-methoxyphenyl)isoquinoline has a molecular weight of 287.72 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-(3-fluoro-4-methoxyphenyl)isoquinoline is sourced from PubChem (CID 18788531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).