N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-phenylpropanamide

C18H15ClN2O2 — CID 46890034

IUPACN-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)Nc1cc2cc[nH]c(=O)c2cc1Cl
InChIInChI=1S/C18H15ClN2O2/c19-15-11-14-13(8-9-20-18(14)23)10-16(15)21-17(22)7-6-12-4-2-1-3-5-12/h1-5,8-11H,6-7H2,(H,20,23)(H,21,22)
InChIKeyVKNZIKSPVZFIJW-UHFFFAOYSA-N
MW326.78 g/mol
LogP3.75
Rot. Bonds4

About N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-phenylpropanamide

N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-phenylpropanamide (PubChem CID 46890034) has the molecular formula C18H15ClN2O2 and a molecular weight of 326.78 g/mol. Its IUPAC name is N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-phenylpropanamide.

Molecular Properties

Compound NameN-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-phenylpropanamide
PubChem CID46890034
Molecular FormulaC18H15ClN2O2
Molecular Weight326.78 g/mol
Exact Mass326.08
IUPAC NameN-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)Nc1cc2cc[nH]c(=O)c2cc1Cl
InChIInChI=1S/C18H15ClN2O2/c19-15-11-14-13(8-9-20-18(14)23)10-16(15)21-17(22)7-6-12-4-2-1-3-5-12/h1-5,8-11H,6-7H2,(H,20,23)(H,21,22)
InChIKeyVKNZIKSPVZFIJW-UHFFFAOYSA-N
XLogP3.75
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-phenylpropanamide?
The IUPAC name of N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-phenylpropanamide (CID 46890034) is N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-phenylpropanamide.
What is the SMILES notation for N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-phenylpropanamide?
The canonical SMILES for N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-phenylpropanamide is O=C(CCc1ccccc1)Nc1cc2cc[nH]c(=O)c2cc1Cl.
What is the InChIKey of N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-phenylpropanamide?
The InChIKey is VKNZIKSPVZFIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O2/c19-15-11-14-13(8-9-20-18(14)23)10-16(15)21-17(22)7-6-12-4-2-1-3-5-12/h1-5,8-11H,6-7H2,(H,20,23)(H,21,22).
What are the key properties of N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-phenylpropanamide?
N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-phenylpropanamide has a molecular weight of 326.78 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-phenylpropanamide is sourced from PubChem (CID 46890034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).