6-[2-amino-6-fluoro-5-[3-(1-methylpyrrolidin-2-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one

C25H25FN4O — CID 166094576

IUPAC6-[2-amino-6-fluoro-5-[3-(1-methylpyrrolidin-2-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCN1CCCC1c1cccc(-c2cc(-c3ccc4c(c3)CCNC4=O)c(N)nc2F)c1
InChIInChI=1S/C25H25FN4O/c1-30-11-3-6-22(30)18-5-2-4-15(13-18)20-14-21(24(27)29-23(20)26)16-7-8-19-17(12-16)9-10-28-25(19)31/h2,4-5,7-8,12-14,22H,3,6,9-11H2,1H3,(H2,27,29)(H,28,31)
InChIKeyRIQKTGHQMUZIIX-UHFFFAOYSA-N
MW416.50 g/mol
LogP4.19
Rot. Bonds3

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

6-[2-amino-6-fluoro-5-[3-(1-methylpyrrolidin-2-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166094576) has the molecular formula C25H25FN4O and a molecular weight of 416.50 g/mol. Its IUPAC name is 6-[2-amino-6-fluoro-5-[3-(1-methylpyrrolidin-2-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[2-amino-6-fluoro-5-[3-(1-methylpyrrolidin-2-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID166094576
Molecular FormulaC25H25FN4O
Molecular Weight416.50 g/mol
Exact Mass416.20
IUPAC Name6-[2-amino-6-fluoro-5-[3-(1-methylpyrrolidin-2-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCN1CCCC1c1cccc(-c2cc(-c3ccc4c(c3)CCNC4=O)c(N)nc2F)c1
InChIInChI=1S/C25H25FN4O/c1-30-11-3-6-22(30)18-5-2-4-15(13-18)20-14-21(24(27)29-23(20)26)16-7-8-19-17(12-16)9-10-28-25(19)31/h2,4-5,7-8,12-14,22H,3,6,9-11H2,1H3,(H2,27,29)(H,28,31)
InChIKeyRIQKTGHQMUZIIX-UHFFFAOYSA-N
XLogP4.19
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.19
H-Bond Donors ≤ 52
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-[3-(1-methylpyrrolidin-2-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[2-amino-6-fluoro-5-[3-(1-methylpyrrolidin-2-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 166094576) is 6-[2-amino-6-fluoro-5-[3-(1-methylpyrrolidin-2-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[2-amino-6-fluoro-5-[3-(1-methylpyrrolidin-2-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[2-amino-6-fluoro-5-[3-(1-methylpyrrolidin-2-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is CN1CCCC1c1cccc(-c2cc(-c3ccc4c(c3)CCNC4=O)c(N)nc2F)c1.
What is the InChIKey of 6-[2-amino-6-fluoro-5-[3-(1-methylpyrrolidin-2-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is RIQKTGHQMUZIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O/c1-30-11-3-6-22(30)18-5-2-4-15(13-18)20-14-21(24(27)29-23(20)26)16-7-8-19-17(12-16)9-10-28-25(19)31/h2,4-5,7-8,12-14,22H,3,6,9-11H2,1H3,(H2,27,29)(H,28,31).
What are the key properties of 6-[2-amino-6-fluoro-5-[3-(1-methylpyrrolidin-2-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
6-[2-amino-6-fluoro-5-[3-(1-methylpyrrolidin-2-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 416.50 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-amino-6-fluoro-5-[3-(1-methylpyrrolidin-2-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166094576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).