3-[2-(7-chloro-6-methoxy-1-oxoisoquinolin-2-yl)ethyl]imidazolidine-2,4-dione

C15H14ClN3O4 — CID 167883268

IUPAC3-[2-(7-chloro-6-methoxy-1-oxoisoquinolin-2-yl)ethyl]imidazolidine-2,4-dione
SMILESCOc1cc2ccn(CCN3C(=O)CNC3=O)c(=O)c2cc1Cl
InChIInChI=1S/C15H14ClN3O4/c1-23-12-6-9-2-3-18(14(21)10(9)7-11(12)16)4-5-19-13(20)8-17-15(19)22/h2-3,6-7H,4-5,8H2,1H3,(H,17,22)
InChIKeyRHPWYBOXFMSKBA-UHFFFAOYSA-N
MW335.75 g/mol
LogP1.22
Rot. Bonds4

About 3-[2-(7-chloro-6-methoxy-1-oxoisoquinolin-2-yl)ethyl]imidazolidine-2,4-dione

3-[2-(7-chloro-6-methoxy-1-oxoisoquinolin-2-yl)ethyl]imidazolidine-2,4-dione (PubChem CID 167883268) has the molecular formula C15H14ClN3O4 and a molecular weight of 335.75 g/mol. Its IUPAC name is 3-[2-(7-chloro-6-methoxy-1-oxoisoquinolin-2-yl)ethyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(7-chloro-6-methoxy-1-oxoisoquinolin-2-yl)ethyl]imidazolidine-2,4-dione
PubChem CID167883268
Molecular FormulaC15H14ClN3O4
Molecular Weight335.75 g/mol
Exact Mass335.07
IUPAC Name3-[2-(7-chloro-6-methoxy-1-oxoisoquinolin-2-yl)ethyl]imidazolidine-2,4-dione
SMILESCOc1cc2ccn(CCN3C(=O)CNC3=O)c(=O)c2cc1Cl
InChIInChI=1S/C15H14ClN3O4/c1-23-12-6-9-2-3-18(14(21)10(9)7-11(12)16)4-5-19-13(20)8-17-15(19)22/h2-3,6-7H,4-5,8H2,1H3,(H,17,22)
InChIKeyRHPWYBOXFMSKBA-UHFFFAOYSA-N
XLogP1.22
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.75
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(7-chloro-6-methoxy-1-oxoisoquinolin-2-yl)ethyl]imidazolidine-2,4-dione?
The IUPAC name of 3-[2-(7-chloro-6-methoxy-1-oxoisoquinolin-2-yl)ethyl]imidazolidine-2,4-dione (CID 167883268) is 3-[2-(7-chloro-6-methoxy-1-oxoisoquinolin-2-yl)ethyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[2-(7-chloro-6-methoxy-1-oxoisoquinolin-2-yl)ethyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[2-(7-chloro-6-methoxy-1-oxoisoquinolin-2-yl)ethyl]imidazolidine-2,4-dione is COc1cc2ccn(CCN3C(=O)CNC3=O)c(=O)c2cc1Cl.
What is the InChIKey of 3-[2-(7-chloro-6-methoxy-1-oxoisoquinolin-2-yl)ethyl]imidazolidine-2,4-dione?
The InChIKey is RHPWYBOXFMSKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O4/c1-23-12-6-9-2-3-18(14(21)10(9)7-11(12)16)4-5-19-13(20)8-17-15(19)22/h2-3,6-7H,4-5,8H2,1H3,(H,17,22).
What are the key properties of 3-[2-(7-chloro-6-methoxy-1-oxoisoquinolin-2-yl)ethyl]imidazolidine-2,4-dione?
3-[2-(7-chloro-6-methoxy-1-oxoisoquinolin-2-yl)ethyl]imidazolidine-2,4-dione has a molecular weight of 335.75 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(7-chloro-6-methoxy-1-oxoisoquinolin-2-yl)ethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 167883268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).