6-[2-amino-5-(2-fluoro-3-methoxy-5-methylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one

C22H20FN3O2 — CID 158492497

IUPAC6-[2-amino-5-(2-fluoro-3-methoxy-5-methylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCOc1cc(C)cc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)c1F
InChIInChI=1S/C22H20FN3O2/c1-12-7-17(20(23)19(8-12)28-2)15-10-18(21(24)26-11-15)13-3-4-16-14(9-13)5-6-25-22(16)27/h3-4,7-11H,5-6H2,1-2H3,(H2,24,26)(H,25,27)
InChIKeyNBLSBPAWJZOLOO-UHFFFAOYSA-N
MW377.42 g/mol
LogP3.74
Rot. Bonds3

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

6-[2-amino-5-(2-fluoro-3-methoxy-5-methylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 158492497) has the molecular formula C22H20FN3O2 and a molecular weight of 377.42 g/mol. Its IUPAC name is 6-[2-amino-5-(2-fluoro-3-methoxy-5-methylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[2-amino-5-(2-fluoro-3-methoxy-5-methylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID158492497
Molecular FormulaC22H20FN3O2
Molecular Weight377.42 g/mol
Exact Mass377.15
IUPAC Name6-[2-amino-5-(2-fluoro-3-methoxy-5-methylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCOc1cc(C)cc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)c1F
InChIInChI=1S/C22H20FN3O2/c1-12-7-17(20(23)19(8-12)28-2)15-10-18(21(24)26-11-15)13-3-4-16-14(9-13)5-6-25-22(16)27/h3-4,7-11H,5-6H2,1-2H3,(H2,24,26)(H,25,27)
InChIKeyNBLSBPAWJZOLOO-UHFFFAOYSA-N
XLogP3.74
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

6-[2-amino-5-(2-fluoro-4-methoxy-3-nitrophenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 122588265
6-(2-amino-5-methyl-3-pyridinyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 134451454
CID 140863842
CID 140863842
6-[2-amino-5-(2-fluoro-5-nitro-3-pyridinyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 122597259
6-[2-amino-5-(3-methylsulfonylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 161005705
6-(2-amino-5-bromo-3-pyridinyl)-3,4-dihydro-2H-isoquinolin-1-one;hydrobromide
CID 70654795
6-[2-amino-5-(4-ethylsulfonylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 70655199
6-[2-amino-6-fluoro-5-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166094041
6-[2-amino-5-[2,3-difluoro-4-(2-propan-2-ylmorpholin-4-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 167196824
4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-(3-aminophenyl)-3-fluorobenzenesulfonamide
CID 138689091
6-[2-amino-5-[6-[(2S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 167197011
6-[2-amino-5-[4-[(3R)-3-methylsulfinylpyrrolidin-1-yl]phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 167196632

Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-5-(2-fluoro-3-methoxy-5-methylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[2-amino-5-(2-fluoro-3-methoxy-5-methylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 158492497) is 6-[2-amino-5-(2-fluoro-3-methoxy-5-methylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[2-amino-5-(2-fluoro-3-methoxy-5-methylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[2-amino-5-(2-fluoro-3-methoxy-5-methylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is COc1cc(C)cc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)c1F.
What is the InChIKey of 6-[2-amino-5-(2-fluoro-3-methoxy-5-methylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is NBLSBPAWJZOLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2/c1-12-7-17(20(23)19(8-12)28-2)15-10-18(21(24)26-11-15)13-3-4-16-14(9-13)5-6-25-22(16)27/h3-4,7-11H,5-6H2,1-2H3,(H2,24,26)(H,25,27).
What are the key properties of 6-[2-amino-5-(2-fluoro-3-methoxy-5-methylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
6-[2-amino-5-(2-fluoro-3-methoxy-5-methylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 377.42 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-amino-5-(2-fluoro-3-methoxy-5-methylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 158492497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).