6-[2-amino-5-[3-[(dimethylamino)methyl]-4-fluorophenyl]-6-fluoro-3-pyridinyl]-4-methyl-2H-isoquinolin-1-one

C24H22F2N4O — CID 166093908

IUPAC6-[2-amino-5-[3-[(dimethylamino)methyl]-4-fluorophenyl]-6-fluoro-3-pyridinyl]-4-methyl-2H-isoquinolin-1-one
SMILESCc1c[nH]c(=O)c2ccc(-c3cc(-c4ccc(F)c(CN(C)C)c4)c(F)nc3N)cc12
InChIInChI=1S/C24H22F2N4O/c1-13-11-28-24(31)17-6-4-15(9-18(13)17)20-10-19(22(26)29-23(20)27)14-5-7-21(25)16(8-14)12-30(2)3/h4-11H,12H2,1-3H3,(H2,27,29)(H,28,31)
InChIKeyFXWUJNHUJCEOTE-UHFFFAOYSA-N
MW420.46 g/mol
LogP4.49
Rot. Bonds4

About 6-[2-amino-5-[3-[(dimethylamino)methyl]-4-fluorophenyl]-6-fluoro-3-pyridinyl]-4-methyl-2H-isoquinolin-1-one

6-[2-amino-5-[3-[(dimethylamino)methyl]-4-fluorophenyl]-6-fluoro-3-pyridinyl]-4-methyl-2H-isoquinolin-1-one (PubChem CID 166093908) has the molecular formula C24H22F2N4O and a molecular weight of 420.46 g/mol. Its IUPAC name is 6-[2-amino-5-[3-[(dimethylamino)methyl]-4-fluorophenyl]-6-fluoro-3-pyridinyl]-4-methyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[2-amino-5-[3-[(dimethylamino)methyl]-4-fluorophenyl]-6-fluoro-3-pyridinyl]-4-methyl-2H-isoquinolin-1-one
PubChem CID166093908
Molecular FormulaC24H22F2N4O
Molecular Weight420.46 g/mol
Exact Mass420.18
IUPAC Name6-[2-amino-5-[3-[(dimethylamino)methyl]-4-fluorophenyl]-6-fluoro-3-pyridinyl]-4-methyl-2H-isoquinolin-1-one
SMILESCc1c[nH]c(=O)c2ccc(-c3cc(-c4ccc(F)c(CN(C)C)c4)c(F)nc3N)cc12
InChIInChI=1S/C24H22F2N4O/c1-13-11-28-24(31)17-6-4-15(9-18(13)17)20-10-19(22(26)29-23(20)27)14-5-7-21(25)16(8-14)12-30(2)3/h4-11H,12H2,1-3H3,(H2,27,29)(H,28,31)
InChIKeyFXWUJNHUJCEOTE-UHFFFAOYSA-N
XLogP4.49
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

6-[2-amino-5-[3-[(dimethylamino)methyl]-4-morpholin-4-ylphenyl]-6-fluoro-3-pyridinyl]-4-fluoro-2H-isoquinolin-1-one
CID 166094083
6-[2-amino-6-fluoro-5-[4-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-3-pyridinyl]-4-methyl-2H-isoquinolin-1-one
CID 166094514
6-[3-amino-6-[3-[(dimethylamino)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one
CID 166092615
6-(2-amino-5-bromo-6-fluoro-3-pyridinyl)-4-fluoro-2H-isoquinolin-1-one
CID 166094292
6-[2-amino-5-(3,4-dihydro-2H-chromen-6-yl)-6-fluoro-3-pyridinyl]-4-fluoro-2H-isoquinolin-1-one
CID 166093854
7-[2-amino-5-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-6-fluoro-3-pyridinyl]-5-fluoro-2-methyl-3H-quinazolin-4-one
CID 166093524
6-[3-amino-5-fluoro-6-[4-morpholin-4-yl-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one
CID 166092689
6-[3-amino-5-fluoro-6-[4-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one
CID 166092417
7-[3-amino-6-[3-[(dimethylamino)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-2-methyl-3H-quinazolin-4-one
CID 166092474
6-[3-amino-6-[3-[(dimethylamino)methyl]-4-morpholin-4-ylphenyl]-5-fluoropyrazin-2-yl]-7-fluoro-3-methyl-2H-isoquinolin-1-one
CID 166092305
6-[2-amino-5-[4-(4-cyclobutylpiperazin-1-yl)-3-[(dimethylamino)methyl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166094497
8-chloro-4-[4-[(dimethylamino)methyl]-3-fluorophenyl]-2H-isoquinolin-1-one
CID 167823138

Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-5-[3-[(dimethylamino)methyl]-4-fluorophenyl]-6-fluoro-3-pyridinyl]-4-methyl-2H-isoquinolin-1-one?
The IUPAC name of 6-[2-amino-5-[3-[(dimethylamino)methyl]-4-fluorophenyl]-6-fluoro-3-pyridinyl]-4-methyl-2H-isoquinolin-1-one (CID 166093908) is 6-[2-amino-5-[3-[(dimethylamino)methyl]-4-fluorophenyl]-6-fluoro-3-pyridinyl]-4-methyl-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[2-amino-5-[3-[(dimethylamino)methyl]-4-fluorophenyl]-6-fluoro-3-pyridinyl]-4-methyl-2H-isoquinolin-1-one?
The canonical SMILES for 6-[2-amino-5-[3-[(dimethylamino)methyl]-4-fluorophenyl]-6-fluoro-3-pyridinyl]-4-methyl-2H-isoquinolin-1-one is Cc1c[nH]c(=O)c2ccc(-c3cc(-c4ccc(F)c(CN(C)C)c4)c(F)nc3N)cc12.
What is the InChIKey of 6-[2-amino-5-[3-[(dimethylamino)methyl]-4-fluorophenyl]-6-fluoro-3-pyridinyl]-4-methyl-2H-isoquinolin-1-one?
The InChIKey is FXWUJNHUJCEOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O/c1-13-11-28-24(31)17-6-4-15(9-18(13)17)20-10-19(22(26)29-23(20)27)14-5-7-21(25)16(8-14)12-30(2)3/h4-11H,12H2,1-3H3,(H2,27,29)(H,28,31).
What are the key properties of 6-[2-amino-5-[3-[(dimethylamino)methyl]-4-fluorophenyl]-6-fluoro-3-pyridinyl]-4-methyl-2H-isoquinolin-1-one?
6-[2-amino-5-[3-[(dimethylamino)methyl]-4-fluorophenyl]-6-fluoro-3-pyridinyl]-4-methyl-2H-isoquinolin-1-one has a molecular weight of 420.46 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-amino-5-[3-[(dimethylamino)methyl]-4-fluorophenyl]-6-fluoro-3-pyridinyl]-4-methyl-2H-isoquinolin-1-one is sourced from PubChem (CID 166093908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).