6-[3-amino-5-fluoro-6-(4-morpholin-4-ylphenyl)pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one

C23H21F2N5O2 — CID 166092507

IUPAC6-[3-amino-5-fluoro-6-(4-morpholin-4-ylphenyl)pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
SMILESNc1nc(F)c(-c2ccc(N3CCOCC3)cc2)nc1-c1cc2c(cc1F)C(=O)NCC2
InChIInChI=1S/C23H21F2N5O2/c24-18-12-16-14(5-6-27-23(16)31)11-17(18)20-22(26)29-21(25)19(28-20)13-1-3-15(4-2-13)30-7-9-32-10-8-30/h1-4,11-12H,5-10H2,(H2,26,29)(H,27,31)
InChIKeyUSFVWBAKYBHFKD-UHFFFAOYSA-N
MW437.45 g/mol
LogP2.79
Rot. Bonds3

About 6-[3-amino-5-fluoro-6-(4-morpholin-4-ylphenyl)pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one

6-[3-amino-5-fluoro-6-(4-morpholin-4-ylphenyl)pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166092507) has the molecular formula C23H21F2N5O2 and a molecular weight of 437.45 g/mol. Its IUPAC name is 6-[3-amino-5-fluoro-6-(4-morpholin-4-ylphenyl)pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[3-amino-5-fluoro-6-(4-morpholin-4-ylphenyl)pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID166092507
Molecular FormulaC23H21F2N5O2
Molecular Weight437.45 g/mol
Exact Mass437.17
IUPAC Name6-[3-amino-5-fluoro-6-(4-morpholin-4-ylphenyl)pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
SMILESNc1nc(F)c(-c2ccc(N3CCOCC3)cc2)nc1-c1cc2c(cc1F)C(=O)NCC2
InChIInChI=1S/C23H21F2N5O2/c24-18-12-16-14(5-6-27-23(16)31)11-17(18)20-22(26)29-21(25)19(28-20)13-1-3-15(4-2-13)30-7-9-32-10-8-30/h1-4,11-12H,5-10H2,(H2,26,29)(H,27,31)
InChIKeyUSFVWBAKYBHFKD-UHFFFAOYSA-N
XLogP2.79
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[3-amino-5-fluoro-6-(4-morpholin-4-ylphenyl)pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one (CID 166092507) is 6-[3-amino-5-fluoro-6-(4-morpholin-4-ylphenyl)pyrazin-2-yl]-7-fluoro-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]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[3-amino-5-fluoro-6-(4-morpholin-4-ylphenyl)pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one is Nc1nc(F)c(-c2ccc(N3CCOCC3)cc2)nc1-c1cc2c(cc1F)C(=O)NCC2.
What is the InChIKey of 6-[3-amino-5-fluoro-6-(4-morpholin-4-ylphenyl)pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is USFVWBAKYBHFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O2/c24-18-12-16-14(5-6-27-23(16)31)11-17(18)20-22(26)29-21(25)19(28-20)13-1-3-15(4-2-13)30-7-9-32-10-8-30/h1-4,11-12H,5-10H2,(H2,26,29)(H,27,31).
What are the key properties of 6-[3-amino-5-fluoro-6-(4-morpholin-4-ylphenyl)pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
6-[3-amino-5-fluoro-6-(4-morpholin-4-ylphenyl)pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 437.45 g/mol, XLogP of 2.79, 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]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166092507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).