1-[(2,3-dichlorophenyl)methoxy]-4-ethynyl-7-fluoro-2H-isoquinolin-3-one

C18H10Cl2FNO2 — CID 89229263

IUPAC1-[(2,3-dichlorophenyl)methoxy]-4-ethynyl-7-fluoro-2H-isoquinolin-3-one
SMILESC#Cc1c(=O)[nH]c(OCc2cccc(Cl)c2Cl)c2cc(F)ccc12
InChIInChI=1S/C18H10Cl2FNO2/c1-2-12-13-7-6-11(21)8-14(13)18(22-17(12)23)24-9-10-4-3-5-15(19)16(10)20/h1,3-8H,9H2,(H,22,23)
InChIKeyXVXSFUHRHACCHY-UHFFFAOYSA-N
MW362.19 g/mol
LogP4.53
Rot. Bonds3

About 1-[(2,3-dichlorophenyl)methoxy]-4-ethynyl-7-fluoro-2H-isoquinolin-3-one

1-[(2,3-dichlorophenyl)methoxy]-4-ethynyl-7-fluoro-2H-isoquinolin-3-one (PubChem CID 89229263) has the molecular formula C18H10Cl2FNO2 and a molecular weight of 362.19 g/mol. Its IUPAC name is 1-[(2,3-dichlorophenyl)methoxy]-4-ethynyl-7-fluoro-2H-isoquinolin-3-one.

Molecular Properties

Compound Name1-[(2,3-dichlorophenyl)methoxy]-4-ethynyl-7-fluoro-2H-isoquinolin-3-one
PubChem CID89229263
Molecular FormulaC18H10Cl2FNO2
Molecular Weight362.19 g/mol
Exact Mass361.01
IUPAC Name1-[(2,3-dichlorophenyl)methoxy]-4-ethynyl-7-fluoro-2H-isoquinolin-3-one
SMILESC#Cc1c(=O)[nH]c(OCc2cccc(Cl)c2Cl)c2cc(F)ccc12
InChIInChI=1S/C18H10Cl2FNO2/c1-2-12-13-7-6-11(21)8-14(13)18(22-17(12)23)24-9-10-4-3-5-15(19)16(10)20/h1,3-8H,9H2,(H,22,23)
InChIKeyXVXSFUHRHACCHY-UHFFFAOYSA-N
XLogP4.53
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.19
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dichlorophenyl)methoxy]-4-ethynyl-7-fluoro-2H-isoquinolin-3-one?
The IUPAC name of 1-[(2,3-dichlorophenyl)methoxy]-4-ethynyl-7-fluoro-2H-isoquinolin-3-one (CID 89229263) is 1-[(2,3-dichlorophenyl)methoxy]-4-ethynyl-7-fluoro-2H-isoquinolin-3-one.
What is the SMILES notation for 1-[(2,3-dichlorophenyl)methoxy]-4-ethynyl-7-fluoro-2H-isoquinolin-3-one?
The canonical SMILES for 1-[(2,3-dichlorophenyl)methoxy]-4-ethynyl-7-fluoro-2H-isoquinolin-3-one is C#Cc1c(=O)[nH]c(OCc2cccc(Cl)c2Cl)c2cc(F)ccc12.
What is the InChIKey of 1-[(2,3-dichlorophenyl)methoxy]-4-ethynyl-7-fluoro-2H-isoquinolin-3-one?
The InChIKey is XVXSFUHRHACCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl2FNO2/c1-2-12-13-7-6-11(21)8-14(13)18(22-17(12)23)24-9-10-4-3-5-15(19)16(10)20/h1,3-8H,9H2,(H,22,23).
What are the key properties of 1-[(2,3-dichlorophenyl)methoxy]-4-ethynyl-7-fluoro-2H-isoquinolin-3-one?
1-[(2,3-dichlorophenyl)methoxy]-4-ethynyl-7-fluoro-2H-isoquinolin-3-one has a molecular weight of 362.19 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dichlorophenyl)methoxy]-4-ethynyl-7-fluoro-2H-isoquinolin-3-one is sourced from PubChem (CID 89229263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).