7-chloro-N-(4-fluorophenyl)-2-methyl-1,3-dioxo-4H-isoquinoline-4-carboxamide

C17H12ClFN2O3 — CID 134115088

IUPAC7-chloro-N-(4-fluorophenyl)-2-methyl-1,3-dioxo-4H-isoquinoline-4-carboxamide
SMILESCN1C(=O)c2cc(Cl)ccc2C(C(=O)Nc2ccc(F)cc2)C1=O
InChIInChI=1S/C17H12ClFN2O3/c1-21-16(23)13-8-9(18)2-7-12(13)14(17(21)24)15(22)20-11-5-3-10(19)4-6-11/h2-8,14H,1H3,(H,20,22)
InChIKeyOBXPJXVCOSYTKY-UHFFFAOYSA-N
MW346.75 g/mol
LogP2.81
Rot. Bonds2

About 7-chloro-N-(4-fluorophenyl)-2-methyl-1,3-dioxo-4H-isoquinoline-4-carboxamide

7-chloro-N-(4-fluorophenyl)-2-methyl-1,3-dioxo-4H-isoquinoline-4-carboxamide (PubChem CID 134115088) has the molecular formula C17H12ClFN2O3 and a molecular weight of 346.75 g/mol. Its IUPAC name is 7-chloro-N-(4-fluorophenyl)-2-methyl-1,3-dioxo-4H-isoquinoline-4-carboxamide.

Molecular Properties

Compound Name7-chloro-N-(4-fluorophenyl)-2-methyl-1,3-dioxo-4H-isoquinoline-4-carboxamide
PubChem CID134115088
Molecular FormulaC17H12ClFN2O3
Molecular Weight346.75 g/mol
Exact Mass346.05
IUPAC Name7-chloro-N-(4-fluorophenyl)-2-methyl-1,3-dioxo-4H-isoquinoline-4-carboxamide
SMILESCN1C(=O)c2cc(Cl)ccc2C(C(=O)Nc2ccc(F)cc2)C1=O
InChIInChI=1S/C17H12ClFN2O3/c1-21-16(23)13-8-9(18)2-7-12(13)14(17(21)24)15(22)20-11-5-3-10(19)4-6-11/h2-8,14H,1H3,(H,20,22)
InChIKeyOBXPJXVCOSYTKY-UHFFFAOYSA-N
XLogP2.81
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.75
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-(4-fluorophenyl)-2-methyl-1,3-dioxo-4H-isoquinoline-4-carboxamide?
The IUPAC name of 7-chloro-N-(4-fluorophenyl)-2-methyl-1,3-dioxo-4H-isoquinoline-4-carboxamide (CID 134115088) is 7-chloro-N-(4-fluorophenyl)-2-methyl-1,3-dioxo-4H-isoquinoline-4-carboxamide.
What is the SMILES notation for 7-chloro-N-(4-fluorophenyl)-2-methyl-1,3-dioxo-4H-isoquinoline-4-carboxamide?
The canonical SMILES for 7-chloro-N-(4-fluorophenyl)-2-methyl-1,3-dioxo-4H-isoquinoline-4-carboxamide is CN1C(=O)c2cc(Cl)ccc2C(C(=O)Nc2ccc(F)cc2)C1=O.
What is the InChIKey of 7-chloro-N-(4-fluorophenyl)-2-methyl-1,3-dioxo-4H-isoquinoline-4-carboxamide?
The InChIKey is OBXPJXVCOSYTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN2O3/c1-21-16(23)13-8-9(18)2-7-12(13)14(17(21)24)15(22)20-11-5-3-10(19)4-6-11/h2-8,14H,1H3,(H,20,22).
What are the key properties of 7-chloro-N-(4-fluorophenyl)-2-methyl-1,3-dioxo-4H-isoquinoline-4-carboxamide?
7-chloro-N-(4-fluorophenyl)-2-methyl-1,3-dioxo-4H-isoquinoline-4-carboxamide has a molecular weight of 346.75 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-(4-fluorophenyl)-2-methyl-1,3-dioxo-4H-isoquinoline-4-carboxamide is sourced from PubChem (CID 134115088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).