6-[3-amino-6-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one

C22H19F2N5O2 — CID 166092378

IUPAC6-[3-amino-6-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one
SMILESCN(C)Cc1cc(-c2nc(-c3ccc4c(=O)[nH]cc(F)c4c3)c(N)nc2F)ccc1O
InChIInChI=1S/C22H19F2N5O2/c1-29(2)10-13-7-11(4-6-17(13)30)18-20(24)28-21(25)19(27-18)12-3-5-14-15(8-12)16(23)9-26-22(14)31/h3-9,30H,10H2,1-2H3,(H2,25,28)(H,26,31)
InChIKeyQHBMXEZDDNRTJB-UHFFFAOYSA-N
MW423.42 g/mol
LogP3.28
Rot. Bonds4

About 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one

6-[3-amino-6-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one (PubChem CID 166092378) has the molecular formula C22H19F2N5O2 and a molecular weight of 423.42 g/mol. Its IUPAC name is 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[3-amino-6-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one
PubChem CID166092378
Molecular FormulaC22H19F2N5O2
Molecular Weight423.42 g/mol
Exact Mass423.15
IUPAC Name6-[3-amino-6-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one
SMILESCN(C)Cc1cc(-c2nc(-c3ccc4c(=O)[nH]cc(F)c4c3)c(N)nc2F)ccc1O
InChIInChI=1S/C22H19F2N5O2/c1-29(2)10-13-7-11(4-6-17(13)30)18-20(24)28-21(25)19(27-18)12-3-5-14-15(8-12)16(23)9-26-22(14)31/h3-9,30H,10H2,1-2H3,(H2,25,28)(H,26,31)
InChIKeyQHBMXEZDDNRTJB-UHFFFAOYSA-N
XLogP3.28
TPSA108.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one with MolForge

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Related Compounds

4-[5-amino-6-(4-hydroxyphenyl)pyrazin-2-yl]-N,N-dimethylbenzamide
CID 136090145
[4-[5-Amino-6-(4-hydroxyphenyl)pyrazin-2-yl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone
CID 136207308
[4-[5-Amino-6-(4-hydroxyphenyl)pyrazin-2-yl]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone
CID 136207313
3-[6-amino-5-(3-fluoro-4-hydroxyphenyl)-3-pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 25107317
[4-[6-Amino-2-[2-[3-fluoro-2-(trifluoromethyl)phenyl]ethyl]-5-hydroxy-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 67013736
[4-[5-Amino-6-(4-hydroxyphenyl)pyrazin-2-yl]-2-methylphenyl]-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 136334178
[3-[6-Amino-5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
CID 142680258
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[2-hydroxy-3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 153422057
3-[3-Benzyl-5-(4-hydroxyphenyl)-6-methylpyrazin-2-yl]-7,8,9,10-tetrafluoro-5-methyl-1,4-dihydro-3-benzazocin-2-one
CID 164063842
6-[3-amino-6-[3-[[ethyl(methyl)amino]methyl]-4-methoxy-5-methylphenyl]-5-fluoropyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one
CID 166092227
6-[3-amino-6-[3-[(dimethylamino)methyl]-4-(oxan-4-ylmethoxy)phenyl]-5-fluoropyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one
CID 166092232
5-[5-amino-3-fluoro-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]-2-methoxybenzonitrile
CID 166092261

Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one?
The IUPAC name of 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one (CID 166092378) is 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one is CN(C)Cc1cc(-c2nc(-c3ccc4c(=O)[nH]cc(F)c4c3)c(N)nc2F)ccc1O.
What is the InChIKey of 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one?
The InChIKey is QHBMXEZDDNRTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O2/c1-29(2)10-13-7-11(4-6-17(13)30)18-20(24)28-21(25)19(27-18)12-3-5-14-15(8-12)16(23)9-26-22(14)31/h3-9,30H,10H2,1-2H3,(H2,25,28)(H,26,31).
What are the key properties of 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one?
6-[3-amino-6-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one has a molecular weight of 423.42 g/mol, XLogP of 3.28, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one is sourced from PubChem (CID 166092378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).