2-[2-amino-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one

C20H23BFN3O3 — CID 172768132

IUPAC2-[2-amino-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one
SMILESCC1(C)OB(c2cc(N3CCc4ccccc4C3=O)c(N)nc2F)OC1(C)C
InChIInChI=1S/C20H23BFN3O3/c1-19(2)20(3,4)28-21(27-19)14-11-15(17(23)24-16(14)22)25-10-9-12-7-5-6-8-13(12)18(25)26/h5-8,11H,9-10H2,1-4H3,(H2,23,24)
InChIKeyMOZVVQXOFSFKRS-UHFFFAOYSA-N
MW383.23 g/mol
LogP2.31
Rot. Bonds2

About 2-[2-amino-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one

2-[2-amino-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 172768132) has the molecular formula C20H23BFN3O3 and a molecular weight of 383.23 g/mol. Its IUPAC name is 2-[2-amino-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[2-amino-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one
PubChem CID172768132
Molecular FormulaC20H23BFN3O3
Molecular Weight383.23 g/mol
Exact Mass383.18
IUPAC Name2-[2-amino-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one
SMILESCC1(C)OB(c2cc(N3CCc4ccccc4C3=O)c(N)nc2F)OC1(C)C
InChIInChI=1S/C20H23BFN3O3/c1-19(2)20(3,4)28-21(27-19)14-11-15(17(23)24-16(14)22)25-10-9-12-7-5-6-8-13(12)18(25)26/h5-8,11H,9-10H2,1-4H3,(H2,23,24)
InChIKeyMOZVVQXOFSFKRS-UHFFFAOYSA-N
XLogP2.31
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.23
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[2-amino-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one (CID 172768132) is 2-[2-amino-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[2-amino-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[2-amino-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one is CC1(C)OB(c2cc(N3CCc4ccccc4C3=O)c(N)nc2F)OC1(C)C.
What is the InChIKey of 2-[2-amino-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is MOZVVQXOFSFKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BFN3O3/c1-19(2)20(3,4)28-21(27-19)14-11-15(17(23)24-16(14)22)25-10-9-12-7-5-6-8-13(12)18(25)26/h5-8,11H,9-10H2,1-4H3,(H2,23,24).
What are the key properties of 2-[2-amino-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one?
2-[2-amino-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 383.23 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 172768132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).