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

C25H25FN4O — CID 166093657

IUPAC6-[2-amino-6-fluoro-5-(4-piperidin-2-ylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESNc1nc(F)c(-c2ccc(C3CCCCN3)cc2)cc1-c1ccc2c(c1)CCNC2=O
InChIInChI=1S/C25H25FN4O/c26-23-20(15-4-6-16(7-5-15)22-3-1-2-11-28-22)14-21(24(27)30-23)17-8-9-19-18(13-17)10-12-29-25(19)31/h4-9,13-14,22,28H,1-3,10-12H2,(H2,27,30)(H,29,31)
InChIKeyIPPSYLAYPGHMKG-UHFFFAOYSA-N
MW416.50 g/mol
LogP4.24
Rot. Bonds3

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

6-[2-amino-6-fluoro-5-(4-piperidin-2-ylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166093657) has the molecular formula C25H25FN4O and a molecular weight of 416.50 g/mol. Its IUPAC name is 6-[2-amino-6-fluoro-5-(4-piperidin-2-ylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[2-amino-6-fluoro-5-(4-piperidin-2-ylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID166093657
Molecular FormulaC25H25FN4O
Molecular Weight416.50 g/mol
Exact Mass416.20
IUPAC Name6-[2-amino-6-fluoro-5-(4-piperidin-2-ylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESNc1nc(F)c(-c2ccc(C3CCCCN3)cc2)cc1-c1ccc2c(c1)CCNC2=O
InChIInChI=1S/C25H25FN4O/c26-23-20(15-4-6-16(7-5-15)22-3-1-2-11-28-22)14-21(24(27)30-23)17-8-9-19-18(13-17)10-12-29-25(19)31/h4-9,13-14,22,28H,1-3,10-12H2,(H2,27,30)(H,29,31)
InChIKeyIPPSYLAYPGHMKG-UHFFFAOYSA-N
XLogP4.24
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.24
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-2-ylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[2-amino-6-fluoro-5-(4-piperidin-2-ylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 166093657) is 6-[2-amino-6-fluoro-5-(4-piperidin-2-ylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[2-amino-6-fluoro-5-(4-piperidin-2-ylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[2-amino-6-fluoro-5-(4-piperidin-2-ylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is Nc1nc(F)c(-c2ccc(C3CCCCN3)cc2)cc1-c1ccc2c(c1)CCNC2=O.
What is the InChIKey of 6-[2-amino-6-fluoro-5-(4-piperidin-2-ylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is IPPSYLAYPGHMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O/c26-23-20(15-4-6-16(7-5-15)22-3-1-2-11-28-22)14-21(24(27)30-23)17-8-9-19-18(13-17)10-12-29-25(19)31/h4-9,13-14,22,28H,1-3,10-12H2,(H2,27,30)(H,29,31).
What are the key properties of 6-[2-amino-6-fluoro-5-(4-piperidin-2-ylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
6-[2-amino-6-fluoro-5-(4-piperidin-2-ylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 416.50 g/mol, XLogP of 4.24, 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-2-ylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166093657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).