7-chloro-2-[2-(3,4-diamino-5-fluorophenyl)ethyl]-3,4-dihydroisoquinolin-1-one

C17H17ClFN3O — CID 170436040

IUPAC7-chloro-2-[2-(3,4-diamino-5-fluorophenyl)ethyl]-3,4-dihydroisoquinolin-1-one
SMILESNc1cc(CCN2CCc3ccc(Cl)cc3C2=O)cc(F)c1N
InChIInChI=1S/C17H17ClFN3O/c18-12-2-1-11-4-6-22(17(23)13(11)9-12)5-3-10-7-14(19)16(21)15(20)8-10/h1-2,7-9H,3-6,20-21H2
InChIKeyADGIFKQTZATOQC-UHFFFAOYSA-N
MW333.79 g/mol
LogP2.88
Rot. Bonds3

About 7-chloro-2-[2-(3,4-diamino-5-fluorophenyl)ethyl]-3,4-dihydroisoquinolin-1-one

7-chloro-2-[2-(3,4-diamino-5-fluorophenyl)ethyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 170436040) has the molecular formula C17H17ClFN3O and a molecular weight of 333.79 g/mol. Its IUPAC name is 7-chloro-2-[2-(3,4-diamino-5-fluorophenyl)ethyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name7-chloro-2-[2-(3,4-diamino-5-fluorophenyl)ethyl]-3,4-dihydroisoquinolin-1-one
PubChem CID170436040
Molecular FormulaC17H17ClFN3O
Molecular Weight333.79 g/mol
Exact Mass333.10
IUPAC Name7-chloro-2-[2-(3,4-diamino-5-fluorophenyl)ethyl]-3,4-dihydroisoquinolin-1-one
SMILESNc1cc(CCN2CCc3ccc(Cl)cc3C2=O)cc(F)c1N
InChIInChI=1S/C17H17ClFN3O/c18-12-2-1-11-4-6-22(17(23)13(11)9-12)5-3-10-7-14(19)16(21)15(20)8-10/h1-2,7-9H,3-6,20-21H2
InChIKeyADGIFKQTZATOQC-UHFFFAOYSA-N
XLogP2.88
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[2-(3,4-diamino-5-fluorophenyl)ethyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 7-chloro-2-[2-(3,4-diamino-5-fluorophenyl)ethyl]-3,4-dihydroisoquinolin-1-one (CID 170436040) is 7-chloro-2-[2-(3,4-diamino-5-fluorophenyl)ethyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 7-chloro-2-[2-(3,4-diamino-5-fluorophenyl)ethyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 7-chloro-2-[2-(3,4-diamino-5-fluorophenyl)ethyl]-3,4-dihydroisoquinolin-1-one is Nc1cc(CCN2CCc3ccc(Cl)cc3C2=O)cc(F)c1N.
What is the InChIKey of 7-chloro-2-[2-(3,4-diamino-5-fluorophenyl)ethyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is ADGIFKQTZATOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O/c18-12-2-1-11-4-6-22(17(23)13(11)9-12)5-3-10-7-14(19)16(21)15(20)8-10/h1-2,7-9H,3-6,20-21H2.
What are the key properties of 7-chloro-2-[2-(3,4-diamino-5-fluorophenyl)ethyl]-3,4-dihydroisoquinolin-1-one?
7-chloro-2-[2-(3,4-diamino-5-fluorophenyl)ethyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 333.79 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[2-(3,4-diamino-5-fluorophenyl)ethyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 170436040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).