5-[5-amino-3-fluoro-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]-2-methoxybenzonitrile

C21H16FN5O2 — CID 166092261

IUPAC5-[5-amino-3-fluoro-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]-2-methoxybenzonitrile
SMILESCOc1ccc(-c2nc(-c3ccc4c(c3)CCNC4=O)c(N)nc2F)cc1C#N
InChIInChI=1S/C21H16FN5O2/c1-29-16-5-3-12(9-14(16)10-23)17-19(22)27-20(24)18(26-17)13-2-4-15-11(8-13)6-7-25-21(15)28/h2-5,8-9H,6-7H2,1H3,(H2,24,27)(H,25,28)
InChIKeyAIRYAQQVZWDGCL-UHFFFAOYSA-N
MW389.39 g/mol
LogP2.70
Rot. Bonds3

About 5-[5-amino-3-fluoro-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]-2-methoxybenzonitrile

5-[5-amino-3-fluoro-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]-2-methoxybenzonitrile (PubChem CID 166092261) has the molecular formula C21H16FN5O2 and a molecular weight of 389.39 g/mol. Its IUPAC name is 5-[5-amino-3-fluoro-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[5-amino-3-fluoro-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]-2-methoxybenzonitrile
PubChem CID166092261
Molecular FormulaC21H16FN5O2
Molecular Weight389.39 g/mol
Exact Mass389.13
IUPAC Name5-[5-amino-3-fluoro-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]-2-methoxybenzonitrile
SMILESCOc1ccc(-c2nc(-c3ccc4c(c3)CCNC4=O)c(N)nc2F)cc1C#N
InChIInChI=1S/C21H16FN5O2/c1-29-16-5-3-12(9-14(16)10-23)17-19(22)27-20(24)18(26-17)13-2-4-15-11(8-13)6-7-25-21(15)28/h2-5,8-9H,6-7H2,1H3,(H2,24,27)(H,25,28)
InChIKeyAIRYAQQVZWDGCL-UHFFFAOYSA-N
XLogP2.70
TPSA113.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-amino-3-fluoro-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]-2-methoxybenzonitrile?
The IUPAC name of 5-[5-amino-3-fluoro-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]-2-methoxybenzonitrile (CID 166092261) is 5-[5-amino-3-fluoro-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[5-amino-3-fluoro-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[5-amino-3-fluoro-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]-2-methoxybenzonitrile is COc1ccc(-c2nc(-c3ccc4c(c3)CCNC4=O)c(N)nc2F)cc1C#N.
What is the InChIKey of 5-[5-amino-3-fluoro-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]-2-methoxybenzonitrile?
The InChIKey is AIRYAQQVZWDGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O2/c1-29-16-5-3-12(9-14(16)10-23)17-19(22)27-20(24)18(26-17)13-2-4-15-11(8-13)6-7-25-21(15)28/h2-5,8-9H,6-7H2,1H3,(H2,24,27)(H,25,28).
What are the key properties of 5-[5-amino-3-fluoro-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]-2-methoxybenzonitrile?
5-[5-amino-3-fluoro-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]-2-methoxybenzonitrile has a molecular weight of 389.39 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-amino-3-fluoro-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]-2-methoxybenzonitrile is sourced from PubChem (CID 166092261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).