2-[3-(fluoroamino)propyl]-3-phenyl-3,4-dihydroisoquinolin-1-one;formic acid

C19H21FN2O3 — CID 176952011

IUPAC2-[3-(fluoroamino)propyl]-3-phenyl-3,4-dihydroisoquinolin-1-one;formic acid
SMILESO=C1c2ccccc2CC(c2ccccc2)N1CCCNF.O=CO
InChIInChI=1S/C18H19FN2O.CH2O2/c19-20-11-6-12-21-17(14-7-2-1-3-8-14)13-15-9-4-5-10-16(15)18(21)22;2-1-3/h1-5,7-10,17,20H,6,11-13H2;1H,(H,2,3)
InChIKeyYZNLQMNMFRIMMQ-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.99
Rot. Bonds5

About 2-[3-(fluoroamino)propyl]-3-phenyl-3,4-dihydroisoquinolin-1-one;formic acid

2-[3-(fluoroamino)propyl]-3-phenyl-3,4-dihydroisoquinolin-1-one;formic acid (PubChem CID 176952011) has the molecular formula C19H21FN2O3 and a molecular weight of 344.39 g/mol. Its IUPAC name is 2-[3-(fluoroamino)propyl]-3-phenyl-3,4-dihydroisoquinolin-1-one;formic acid.

Molecular Properties

Compound Name2-[3-(fluoroamino)propyl]-3-phenyl-3,4-dihydroisoquinolin-1-one;formic acid
PubChem CID176952011
Molecular FormulaC19H21FN2O3
Molecular Weight344.39 g/mol
Exact Mass344.15
IUPAC Name2-[3-(fluoroamino)propyl]-3-phenyl-3,4-dihydroisoquinolin-1-one;formic acid
SMILESO=C1c2ccccc2CC(c2ccccc2)N1CCCNF.O=CO
InChIInChI=1S/C18H19FN2O.CH2O2/c19-20-11-6-12-21-17(14-7-2-1-3-8-14)13-15-9-4-5-10-16(15)18(21)22;2-1-3/h1-5,7-10,17,20H,6,11-13H2;1H,(H,2,3)
InChIKeyYZNLQMNMFRIMMQ-UHFFFAOYSA-N
XLogP2.99
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(fluoroamino)propyl]-3-phenyl-3,4-dihydroisoquinolin-1-one;formic acid?
The IUPAC name of 2-[3-(fluoroamino)propyl]-3-phenyl-3,4-dihydroisoquinolin-1-one;formic acid (CID 176952011) is 2-[3-(fluoroamino)propyl]-3-phenyl-3,4-dihydroisoquinolin-1-one;formic acid.
What is the SMILES notation for 2-[3-(fluoroamino)propyl]-3-phenyl-3,4-dihydroisoquinolin-1-one;formic acid?
The canonical SMILES for 2-[3-(fluoroamino)propyl]-3-phenyl-3,4-dihydroisoquinolin-1-one;formic acid is O=C1c2ccccc2CC(c2ccccc2)N1CCCNF.O=CO.
What is the InChIKey of 2-[3-(fluoroamino)propyl]-3-phenyl-3,4-dihydroisoquinolin-1-one;formic acid?
The InChIKey is YZNLQMNMFRIMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O.CH2O2/c19-20-11-6-12-21-17(14-7-2-1-3-8-14)13-15-9-4-5-10-16(15)18(21)22;2-1-3/h1-5,7-10,17,20H,6,11-13H2;1H,(H,2,3).
What are the key properties of 2-[3-(fluoroamino)propyl]-3-phenyl-3,4-dihydroisoquinolin-1-one;formic acid?
2-[3-(fluoroamino)propyl]-3-phenyl-3,4-dihydroisoquinolin-1-one;formic acid has a molecular weight of 344.39 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(fluoroamino)propyl]-3-phenyl-3,4-dihydroisoquinolin-1-one;formic acid is sourced from PubChem (CID 176952011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).