7-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]isoquinoline

C20H12ClFN2 — CID 90094638

IUPAC7-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]isoquinoline
SMILESFc1ccc(-c2ncccc2-c2ccc3ccncc3c2)cc1Cl
InChIInChI=1S/C20H12ClFN2/c21-18-11-15(5-6-19(18)22)20-17(2-1-8-24-20)14-4-3-13-7-9-23-12-16(13)10-14/h1-12H
InChIKeyMPZDRPDJAFINSH-UHFFFAOYSA-N
MW334.78 g/mol
LogP5.76
Rot. Bonds2

About 7-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]isoquinoline

7-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]isoquinoline (PubChem CID 90094638) has the molecular formula C20H12ClFN2 and a molecular weight of 334.78 g/mol. Its IUPAC name is 7-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]isoquinoline.

Molecular Properties

Compound Name7-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]isoquinoline
PubChem CID90094638
Molecular FormulaC20H12ClFN2
Molecular Weight334.78 g/mol
Exact Mass334.07
IUPAC Name7-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]isoquinoline
SMILESFc1ccc(-c2ncccc2-c2ccc3ccncc3c2)cc1Cl
InChIInChI=1S/C20H12ClFN2/c21-18-11-15(5-6-19(18)22)20-17(2-1-8-24-20)14-4-3-13-7-9-23-12-16(13)10-14/h1-12H
InChIKeyMPZDRPDJAFINSH-UHFFFAOYSA-N
XLogP5.76
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.78
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]isoquinoline?
The IUPAC name of 7-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]isoquinoline (CID 90094638) is 7-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]isoquinoline.
What is the SMILES notation for 7-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]isoquinoline?
The canonical SMILES for 7-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]isoquinoline is Fc1ccc(-c2ncccc2-c2ccc3ccncc3c2)cc1Cl.
What is the InChIKey of 7-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]isoquinoline?
The InChIKey is MPZDRPDJAFINSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClFN2/c21-18-11-15(5-6-19(18)22)20-17(2-1-8-24-20)14-4-3-13-7-9-23-12-16(13)10-14/h1-12H.
What are the key properties of 7-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]isoquinoline?
7-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]isoquinoline has a molecular weight of 334.78 g/mol, XLogP of 5.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]isoquinoline is sourced from PubChem (CID 90094638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).