3-[(7-chloro-1-oxo-2H-isoquinolin-6-yl)amino]-3-oxo-2-phenylpropanoic acid

C18H13ClN2O4 — CID 59756559

IUPAC3-[(7-chloro-1-oxo-2H-isoquinolin-6-yl)amino]-3-oxo-2-phenylpropanoic acid
SMILESO=C(O)C(C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl)c1ccccc1
InChIInChI=1S/C18H13ClN2O4/c19-13-9-12-11(6-7-20-16(12)22)8-14(13)21-17(23)15(18(24)25)10-4-2-1-3-5-10/h1-9,15H,(H,20,22)(H,21,23)(H,24,25)
InChIKeyYEAAZJFEKSUCPE-UHFFFAOYSA-N
MW356.77 g/mol
LogP2.99
Rot. Bonds4

About 3-[(7-chloro-1-oxo-2H-isoquinolin-6-yl)amino]-3-oxo-2-phenylpropanoic acid

3-[(7-chloro-1-oxo-2H-isoquinolin-6-yl)amino]-3-oxo-2-phenylpropanoic acid (PubChem CID 59756559) has the molecular formula C18H13ClN2O4 and a molecular weight of 356.77 g/mol. Its IUPAC name is 3-[(7-chloro-1-oxo-2H-isoquinolin-6-yl)amino]-3-oxo-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(7-chloro-1-oxo-2H-isoquinolin-6-yl)amino]-3-oxo-2-phenylpropanoic acid
PubChem CID59756559
Molecular FormulaC18H13ClN2O4
Molecular Weight356.77 g/mol
Exact Mass356.06
IUPAC Name3-[(7-chloro-1-oxo-2H-isoquinolin-6-yl)amino]-3-oxo-2-phenylpropanoic acid
SMILESO=C(O)C(C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl)c1ccccc1
InChIInChI=1S/C18H13ClN2O4/c19-13-9-12-11(6-7-20-16(12)22)8-14(13)21-17(23)15(18(24)25)10-4-2-1-3-5-10/h1-9,15H,(H,20,22)(H,21,23)(H,24,25)
InChIKeyYEAAZJFEKSUCPE-UHFFFAOYSA-N
XLogP2.99
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-chloro-1-oxo-2H-isoquinolin-6-yl)amino]-3-oxo-2-phenylpropanoic acid?
The IUPAC name of 3-[(7-chloro-1-oxo-2H-isoquinolin-6-yl)amino]-3-oxo-2-phenylpropanoic acid (CID 59756559) is 3-[(7-chloro-1-oxo-2H-isoquinolin-6-yl)amino]-3-oxo-2-phenylpropanoic acid.
What is the SMILES notation for 3-[(7-chloro-1-oxo-2H-isoquinolin-6-yl)amino]-3-oxo-2-phenylpropanoic acid?
The canonical SMILES for 3-[(7-chloro-1-oxo-2H-isoquinolin-6-yl)amino]-3-oxo-2-phenylpropanoic acid is O=C(O)C(C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl)c1ccccc1.
What is the InChIKey of 3-[(7-chloro-1-oxo-2H-isoquinolin-6-yl)amino]-3-oxo-2-phenylpropanoic acid?
The InChIKey is YEAAZJFEKSUCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O4/c19-13-9-12-11(6-7-20-16(12)22)8-14(13)21-17(23)15(18(24)25)10-4-2-1-3-5-10/h1-9,15H,(H,20,22)(H,21,23)(H,24,25).
What are the key properties of 3-[(7-chloro-1-oxo-2H-isoquinolin-6-yl)amino]-3-oxo-2-phenylpropanoic acid?
3-[(7-chloro-1-oxo-2H-isoquinolin-6-yl)amino]-3-oxo-2-phenylpropanoic acid has a molecular weight of 356.77 g/mol, XLogP of 2.99, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-chloro-1-oxo-2H-isoquinolin-6-yl)amino]-3-oxo-2-phenylpropanoic acid is sourced from PubChem (CID 59756559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).