6-[2-amino-6-fluoro-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one

C25H24F2N4O — CID 166093620

IUPAC6-[2-amino-6-fluoro-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one
SMILESNc1nc(F)c(-c2ccc(C3CCNCC3)cc2)cc1-c1cc(F)c2c(c1)CCNC2=O
InChIInChI=1S/C25H24F2N4O/c26-21-12-18(11-17-7-10-30-25(32)22(17)21)20-13-19(23(27)31-24(20)28)16-3-1-14(2-4-16)15-5-8-29-9-6-15/h1-4,11-13,15,29H,5-10H2,(H2,28,31)(H,30,32)
InChIKeyBQCAPIHKNHSHOA-UHFFFAOYSA-N
MW434.49 g/mol
LogP4.03
Rot. Bonds3

About 6-[2-amino-6-fluoro-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one

6-[2-amino-6-fluoro-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166093620) has the molecular formula C25H24F2N4O and a molecular weight of 434.49 g/mol. Its IUPAC name is 6-[2-amino-6-fluoro-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[2-amino-6-fluoro-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID166093620
Molecular FormulaC25H24F2N4O
Molecular Weight434.49 g/mol
Exact Mass434.19
IUPAC Name6-[2-amino-6-fluoro-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one
SMILESNc1nc(F)c(-c2ccc(C3CCNCC3)cc2)cc1-c1cc(F)c2c(c1)CCNC2=O
InChIInChI=1S/C25H24F2N4O/c26-21-12-18(11-17-7-10-30-25(32)22(17)21)20-13-19(23(27)31-24(20)28)16-3-1-14(2-4-16)15-5-8-29-9-6-15/h1-4,11-13,15,29H,5-10H2,(H2,28,31)(H,30,32)
InChIKeyBQCAPIHKNHSHOA-UHFFFAOYSA-N
XLogP4.03
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-6-fluoro-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[2-amino-6-fluoro-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one (CID 166093620) is 6-[2-amino-6-fluoro-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[2-amino-6-fluoro-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[2-amino-6-fluoro-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one is Nc1nc(F)c(-c2ccc(C3CCNCC3)cc2)cc1-c1cc(F)c2c(c1)CCNC2=O.
What is the InChIKey of 6-[2-amino-6-fluoro-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is BQCAPIHKNHSHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O/c26-21-12-18(11-17-7-10-30-25(32)22(17)21)20-13-19(23(27)31-24(20)28)16-3-1-14(2-4-16)15-5-8-29-9-6-15/h1-4,11-13,15,29H,5-10H2,(H2,28,31)(H,30,32).
What are the key properties of 6-[2-amino-6-fluoro-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
6-[2-amino-6-fluoro-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 434.49 g/mol, XLogP of 4.03, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-amino-6-fluoro-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166093620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).