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'}

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

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Launch Full Analysis

Related Compounds

4-[2-Amino-3-cyano-6-(2-hydroxy-phenyl)-pyridin-4-yl]-N-(2-piperidin-1-yl-ethyl)-benzamide
CID 135469553
2-[2-Amino-3-cyano-6-(2-hydroxy-phenyl)-pyridin-4-yl]-N-(2-piperidin-1-yl-ethyl)-benzamide
CID 135530494
3-[2-Amino-3-cyano-6-(2-hydroxy-phenyl)-pyridin-4-yl]-N-(2-piperidin-1-yl-ethyl)-benzamide
CID 136094916
4-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-cyclopropylbenzamide
CID 122531771
3-[6-amino-5-(3-fluoro-4-hydroxyphenyl)-3-pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 25107317
3-[6-(ethylamino)-9-(2-fluoro-3-hydroxyphenyl)-1-oxo-2H-benzo[c][1,6]naphthyridin-4-yl]prop-2-ynamide
CID 59375532
3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-N-[[2-fluoro-4-(4-hydroxyphenyl)phenyl]methyl]benzamide
CID 69219984
2-amino-N-(1-ethylpiperidin-4-yl)-6-[5-(2-fluoro-N,3-dimethylanilino)-2-hydroxyphenyl]pyridine-3-carboxamide
CID 136399964
Tert-butyl 4-[[2-amino-6-[5-(2-fluoro-4-methylbenzoyl)-2-hydroxyphenyl]pyridine-3-carbonyl]amino]piperidine-1-carboxylate
CID 142680253
[3-[6-Amino-5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
CID 142680258
Ethyl 4-[[2-amino-6-[5-(2-fluoro-4-methylbenzoyl)-2-hydroxyphenyl]pyridine-3-carbonyl]amino]piperidine-1-carboxylate
CID 142680264
[3-[6-Amino-5-(diethylaminomethyl)-2-pyridinyl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
CID 142680275

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).