(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-fluoro-3-pyridinyl)methanone

C15H14FN3O — CID 104785439

IUPAC(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-fluoro-3-pyridinyl)methanone
SMILESNc1ccc2c(c1)CN(C(=O)c1cncc(F)c1)CC2
InChIInChI=1S/C15H14FN3O/c16-13-5-11(7-18-8-13)15(20)19-4-3-10-1-2-14(17)6-12(10)9-19/h1-2,5-8H,3-4,9,17H2
InChIKeyUQKJRMWTXNQTKE-UHFFFAOYSA-N
MW271.30 g/mol
LogP2.00
Rot. Bonds1

About (7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-fluoro-3-pyridinyl)methanone

(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-fluoro-3-pyridinyl)methanone (PubChem CID 104785439) has the molecular formula C15H14FN3O and a molecular weight of 271.30 g/mol. Its IUPAC name is (7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-fluoro-3-pyridinyl)methanone.

Molecular Properties

Compound Name(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-fluoro-3-pyridinyl)methanone
PubChem CID104785439
Molecular FormulaC15H14FN3O
Molecular Weight271.30 g/mol
Exact Mass271.11
IUPAC Name(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-fluoro-3-pyridinyl)methanone
SMILESNc1ccc2c(c1)CN(C(=O)c1cncc(F)c1)CC2
InChIInChI=1S/C15H14FN3O/c16-13-5-11(7-18-8-13)15(20)19-4-3-10-1-2-14(17)6-12(10)9-19/h1-2,5-8H,3-4,9,17H2
InChIKeyUQKJRMWTXNQTKE-UHFFFAOYSA-N
XLogP2.00
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 52.00
H-Bond Donors ≤ 51
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-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-fluoro-3-pyridinyl)methanone?
The IUPAC name of (7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-fluoro-3-pyridinyl)methanone (CID 104785439) is (7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-fluoro-3-pyridinyl)methanone.
What is the SMILES notation for (7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-fluoro-3-pyridinyl)methanone?
The canonical SMILES for (7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-fluoro-3-pyridinyl)methanone is Nc1ccc2c(c1)CN(C(=O)c1cncc(F)c1)CC2.
What is the InChIKey of (7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-fluoro-3-pyridinyl)methanone?
The InChIKey is UQKJRMWTXNQTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O/c16-13-5-11(7-18-8-13)15(20)19-4-3-10-1-2-14(17)6-12(10)9-19/h1-2,5-8H,3-4,9,17H2.
What are the key properties of (7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-fluoro-3-pyridinyl)methanone?
(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-fluoro-3-pyridinyl)methanone has a molecular weight of 271.30 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-fluoro-3-pyridinyl)methanone is sourced from PubChem (CID 104785439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).