6-[2-amino-5-[3-[1-(dimethylamino)ethyl]-4-hydroxyphenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one

C24H25FN4O2 — CID 166093569

IUPAC6-[2-amino-5-[3-[1-(dimethylamino)ethyl]-4-hydroxyphenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC(c1cc(-c2cc(-c3ccc4c(c3)CCNC4=O)c(N)nc2F)ccc1O)N(C)C
InChIInChI=1S/C24H25FN4O2/c1-13(29(2)3)18-11-15(5-7-21(18)30)19-12-20(23(26)28-22(19)25)14-4-6-17-16(10-14)8-9-27-24(17)31/h4-7,10-13,30H,8-9H2,1-3H3,(H2,26,28)(H,27,31)
InChIKeyOXIWOIPJUQMTIR-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.75
Rot. Bonds4

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

6-[2-amino-5-[3-[1-(dimethylamino)ethyl]-4-hydroxyphenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166093569) has the molecular formula C24H25FN4O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is 6-[2-amino-5-[3-[1-(dimethylamino)ethyl]-4-hydroxyphenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[2-amino-5-[3-[1-(dimethylamino)ethyl]-4-hydroxyphenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID166093569
Molecular FormulaC24H25FN4O2
Molecular Weight420.49 g/mol
Exact Mass420.20
IUPAC Name6-[2-amino-5-[3-[1-(dimethylamino)ethyl]-4-hydroxyphenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC(c1cc(-c2cc(-c3ccc4c(c3)CCNC4=O)c(N)nc2F)ccc1O)N(C)C
InChIInChI=1S/C24H25FN4O2/c1-13(29(2)3)18-11-15(5-7-21(18)30)19-12-20(23(26)28-22(19)25)14-4-6-17-16(10-14)8-9-27-24(17)31/h4-7,10-13,30H,8-9H2,1-3H3,(H2,26,28)(H,27,31)
InChIKeyOXIWOIPJUQMTIR-UHFFFAOYSA-N
XLogP3.75
TPSA91.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-5-[3-[1-(dimethylamino)ethyl]-4-hydroxyphenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[2-amino-5-[3-[1-(dimethylamino)ethyl]-4-hydroxyphenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 166093569) is 6-[2-amino-5-[3-[1-(dimethylamino)ethyl]-4-hydroxyphenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[2-amino-5-[3-[1-(dimethylamino)ethyl]-4-hydroxyphenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[2-amino-5-[3-[1-(dimethylamino)ethyl]-4-hydroxyphenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is CC(c1cc(-c2cc(-c3ccc4c(c3)CCNC4=O)c(N)nc2F)ccc1O)N(C)C.
What is the InChIKey of 6-[2-amino-5-[3-[1-(dimethylamino)ethyl]-4-hydroxyphenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is OXIWOIPJUQMTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O2/c1-13(29(2)3)18-11-15(5-7-21(18)30)19-12-20(23(26)28-22(19)25)14-4-6-17-16(10-14)8-9-27-24(17)31/h4-7,10-13,30H,8-9H2,1-3H3,(H2,26,28)(H,27,31).
What are the key properties of 6-[2-amino-5-[3-[1-(dimethylamino)ethyl]-4-hydroxyphenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
6-[2-amino-5-[3-[1-(dimethylamino)ethyl]-4-hydroxyphenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 420.49 g/mol, XLogP of 3.75, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-amino-5-[3-[1-(dimethylamino)ethyl]-4-hydroxyphenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166093569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).