8-chloro-2-propyl-6-pyridin-3-ylisoquinolin-1-one

C17H15ClN2O — CID 53316862

IUPAC8-chloro-2-propyl-6-pyridin-3-ylisoquinolin-1-one
SMILESCCCn1ccc2cc(-c3cccnc3)cc(Cl)c2c1=O
InChIInChI=1S/C17H15ClN2O/c1-2-7-20-8-5-12-9-14(13-4-3-6-19-11-13)10-15(18)16(12)17(20)21/h3-6,8-11H,2,7H2,1H3
InChIKeyHCKZEGPSALKPIU-UHFFFAOYSA-N
MW298.77 g/mol
LogP4.13
Rot. Bonds3

About 8-chloro-2-propyl-6-pyridin-3-ylisoquinolin-1-one

8-chloro-2-propyl-6-pyridin-3-ylisoquinolin-1-one (PubChem CID 53316862) has the molecular formula C17H15ClN2O and a molecular weight of 298.77 g/mol. Its IUPAC name is 8-chloro-2-propyl-6-pyridin-3-ylisoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-2-propyl-6-pyridin-3-ylisoquinolin-1-one
PubChem CID53316862
Molecular FormulaC17H15ClN2O
Molecular Weight298.77 g/mol
Exact Mass298.09
IUPAC Name8-chloro-2-propyl-6-pyridin-3-ylisoquinolin-1-one
SMILESCCCn1ccc2cc(-c3cccnc3)cc(Cl)c2c1=O
InChIInChI=1S/C17H15ClN2O/c1-2-7-20-8-5-12-9-14(13-4-3-6-19-11-13)10-15(18)16(12)17(20)21/h3-6,8-11H,2,7H2,1H3
InChIKeyHCKZEGPSALKPIU-UHFFFAOYSA-N
XLogP4.13
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-propyl-6-pyridin-3-ylisoquinolin-1-one?
The IUPAC name of 8-chloro-2-propyl-6-pyridin-3-ylisoquinolin-1-one (CID 53316862) is 8-chloro-2-propyl-6-pyridin-3-ylisoquinolin-1-one.
What is the SMILES notation for 8-chloro-2-propyl-6-pyridin-3-ylisoquinolin-1-one?
The canonical SMILES for 8-chloro-2-propyl-6-pyridin-3-ylisoquinolin-1-one is CCCn1ccc2cc(-c3cccnc3)cc(Cl)c2c1=O.
What is the InChIKey of 8-chloro-2-propyl-6-pyridin-3-ylisoquinolin-1-one?
The InChIKey is HCKZEGPSALKPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O/c1-2-7-20-8-5-12-9-14(13-4-3-6-19-11-13)10-15(18)16(12)17(20)21/h3-6,8-11H,2,7H2,1H3.
What are the key properties of 8-chloro-2-propyl-6-pyridin-3-ylisoquinolin-1-one?
8-chloro-2-propyl-6-pyridin-3-ylisoquinolin-1-one has a molecular weight of 298.77 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-propyl-6-pyridin-3-ylisoquinolin-1-one is sourced from PubChem (CID 53316862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).