6-[3-amino-5-fluoro-6-(4-morpholin-4-ylphenyl)pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one

C23H22FN5O2 — CID 166092596

IUPAC6-[3-amino-5-fluoro-6-(4-morpholin-4-ylphenyl)pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESNc1nc(F)c(-c2ccc(N3CCOCC3)cc2)nc1-c1ccc2c(c1)CCNC2=O
InChIInChI=1S/C23H22FN5O2/c24-21-19(14-1-4-17(5-2-14)29-9-11-31-12-10-29)27-20(22(25)28-21)16-3-6-18-15(13-16)7-8-26-23(18)30/h1-6,13H,7-12H2,(H2,25,28)(H,26,30)
InChIKeyLKDPXGNCYFTCSU-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.65
Rot. Bonds3

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

6-[3-amino-5-fluoro-6-(4-morpholin-4-ylphenyl)pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166092596) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is 6-[3-amino-5-fluoro-6-(4-morpholin-4-ylphenyl)pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[3-amino-5-fluoro-6-(4-morpholin-4-ylphenyl)pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID166092596
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC Name6-[3-amino-5-fluoro-6-(4-morpholin-4-ylphenyl)pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESNc1nc(F)c(-c2ccc(N3CCOCC3)cc2)nc1-c1ccc2c(c1)CCNC2=O
InChIInChI=1S/C23H22FN5O2/c24-21-19(14-1-4-17(5-2-14)29-9-11-31-12-10-29)27-20(22(25)28-21)16-3-6-18-15(13-16)7-8-26-23(18)30/h1-6,13H,7-12H2,(H2,25,28)(H,26,30)
InChIKeyLKDPXGNCYFTCSU-UHFFFAOYSA-N
XLogP2.65
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[3-amino-5-fluoro-6-(4-morpholin-4-ylphenyl)pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-5-fluoro-6-(4-morpholin-4-ylphenyl)pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[3-amino-5-fluoro-6-(4-morpholin-4-ylphenyl)pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one (CID 166092596) is 6-[3-amino-5-fluoro-6-(4-morpholin-4-ylphenyl)pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[3-amino-5-fluoro-6-(4-morpholin-4-ylphenyl)pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[3-amino-5-fluoro-6-(4-morpholin-4-ylphenyl)pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one is Nc1nc(F)c(-c2ccc(N3CCOCC3)cc2)nc1-c1ccc2c(c1)CCNC2=O.
What is the InChIKey of 6-[3-amino-5-fluoro-6-(4-morpholin-4-ylphenyl)pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is LKDPXGNCYFTCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2/c24-21-19(14-1-4-17(5-2-14)29-9-11-31-12-10-29)27-20(22(25)28-21)16-3-6-18-15(13-16)7-8-26-23(18)30/h1-6,13H,7-12H2,(H2,25,28)(H,26,30).
What are the key properties of 6-[3-amino-5-fluoro-6-(4-morpholin-4-ylphenyl)pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?
6-[3-amino-5-fluoro-6-(4-morpholin-4-ylphenyl)pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 419.46 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-amino-5-fluoro-6-(4-morpholin-4-ylphenyl)pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166092596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).