6-bromo-4-fluoro-2H-isoquinolin-1-one;7-(6-bromo-4-fluoroisoquinolin-1-yl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one;1,6-dibromo-4-fluoroisoquinoline;4,4-difluoropiperidine;7-[6-(4,4-difluoropiperidine-1-carbonyl)-4-fluoroisoquinolin-1-yl]-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one;4-fluoro-1-(2-methyl-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)isoquinoline-6-carboxylic acid;2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C81H76Br4F9N23O8 — CID 163790327

IUPAC6-bromo-4-fluoro-2H-isoquinolin-1-one;7-(6-bromo-4-fluoroisoquinolin-1-yl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one;1,6-dibromo-4-fluoroisoquinoline;4,4-difluoropiperidine;7-[6-(4,4-difluoropiperidine-1-carbonyl)-4-fluoroisoquinolin-1-yl]-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one;4-fluoro-1-(2-methyl-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)isoquinoline-6-carboxylic acid;2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCn1nc2n(c1=O)CCN(c1ncc(F)c3cc(Br)ccc13)C2.Cn1nc2n(c1=O)CCN(c1ncc(F)c3cc(C(=O)N4CCC(F)(F)CC4)ccc13)C2.Cn1nc2n(c1=O)CCN(c1ncc(F)c3cc(C(=O)O)ccc13)C2.Cn1nc2n(c1=O)CCNC2.FC1(F)CCNCC1.Fc1cnc(Br)c2ccc(Br)cc12.O=c1[nH]cc(F)c2cc(Br)ccc12
InChIInChI=1S/C21H21F3N6O2.C16H14FN5O3.C15H13BrFN5O.C9H4Br2FN.C9H5BrFNO.C6H10N4O.C5H9F2N/c1-27-20(32)30-9-8-29(12-17(30)26-27)18-14-3-2-13(10-15(14)16(22)11-25-18)19(31)28-6-4-21(23,24)5-7-28;1-20-16(25)22-5-4-21(8-13(22)19-20)14-10-3-2-9(15(23)24)6-11(10)12(17)7-18-14;1-20-15(23)22-5-4-21(8-13(22)19-20)14-10-3-2-9(16)6-11(10)12(17)7-18-14;10-5-1-2-6-7(3-5)8(12)4-13-9(6)11;10-5-1-2-6-7(3-5)8(11)4-12-9(6)13;1-9-6(11)10-3-2-7-4-5(10)8-9;6-5(7)1-3-8-4-2-5/h2-3,10-11H,4-9,12H2,1H3;2-3,6-7H,4-5,8H2,1H3,(H,23,24);2-3,6-7H,4-5,8H2,1H3;1-4H;1-4H,(H,12,13);7H,2-4H2,1H3;8H,1-4H2
InChIKeyMWDKZLPXNSVEDA-UHFFFAOYSA-N
MW1990.25 g/mol
LogP11.22
Rot. Bonds5

About 6-bromo-4-fluoro-2H-isoquinolin-1-one;7-(6-bromo-4-fluoroisoquinolin-1-yl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one;1,6-dibromo-4-fluoroisoquinoline;4,4-difluoropiperidine;7-[6-(4,4-difluoropiperidine-1-carbonyl)-4-fluoroisoquinolin-1-yl]-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one;4-fluoro-1-(2-methyl-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)isoquinoline-6-carboxylic acid;2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one

6-bromo-4-fluoro-2H-isoquinolin-1-one;7-(6-bromo-4-fluoroisoquinolin-1-yl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one;1,6-dibromo-4-fluoroisoquinoline;4,4-difluoropiperidine;7-[6-(4,4-difluoropiperidine-1-carbonyl)-4-fluoroisoquinolin-1-yl]-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one;4-fluoro-1-(2-methyl-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)isoquinoline-6-carboxylic acid;2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 163790327) has the molecular formula C81H76Br4F9N23O8 and a molecular weight of 1990.25 g/mol. Its IUPAC name is 6-bromo-4-fluoro-2H-isoquinolin-1-one;7-(6-bromo-4-fluoroisoquinolin-1-yl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one;1,6-dibromo-4-fluoroisoquinoline;4,4-difluoropiperidine;7-[6-(4,4-difluoropiperidine-1-carbonyl)-4-fluoroisoquinolin-1-yl]-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one;4-fluoro-1-(2-methyl-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)isoquinoline-6-carboxylic acid;2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name6-bromo-4-fluoro-2H-isoquinolin-1-one;7-(6-bromo-4-fluoroisoquinolin-1-yl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one;1,6-dibromo-4-fluoroisoquinoline;4,4-difluoropiperidine;7-[6-(4,4-difluoropiperidine-1-carbonyl)-4-fluoroisoquinolin-1-yl]-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one;4-fluoro-1-(2-methyl-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)isoquinoline-6-carboxylic acid;2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID163790327
Molecular FormulaC81H76Br4F9N23O8
Molecular Weight1990.25 g/mol
Exact Mass1985.28
IUPAC Name6-bromo-4-fluoro-2H-isoquinolin-1-one;7-(6-bromo-4-fluoroisoquinolin-1-yl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one;1,6-dibromo-4-fluoroisoquinoline;4,4-difluoropiperidine;7-[6-(4,4-difluoropiperidine-1-carbonyl)-4-fluoroisoquinolin-1-yl]-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one;4-fluoro-1-(2-methyl-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)isoquinoline-6-carboxylic acid;2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCn1nc2n(c1=O)CCN(c1ncc(F)c3cc(Br)ccc13)C2.Cn1nc2n(c1=O)CCN(c1ncc(F)c3cc(C(=O)N4CCC(F)(F)CC4)ccc13)C2.Cn1nc2n(c1=O)CCN(c1ncc(F)c3cc(C(=O)O)ccc13)C2.Cn1nc2n(c1=O)CCNC2.FC1(F)CCNCC1.Fc1cnc(Br)c2ccc(Br)cc12.O=c1[nH]cc(F)c2cc(Br)ccc12
InChIInChI=1S/C21H21F3N6O2.C16H14FN5O3.C15H13BrFN5O.C9H4Br2FN.C9H5BrFNO.C6H10N4O.C5H9F2N/c1-27-20(32)30-9-8-29(12-17(30)26-27)18-14-3-2-13(10-15(14)16(22)11-25-18)19(31)28-6-4-21(23,24)5-7-28;1-20-16(25)22-5-4-21(8-13(22)19-20)14-10-3-2-9(15(23)24)6-11(10)12(17)7-18-14;1-20-15(23)22-5-4-21(8-13(22)19-20)14-10-3-2-9(16)6-11(10)12(17)7-18-14;10-5-1-2-6-7(3-5)8(12)4-13-9(6)11;10-5-1-2-6-7(3-5)8(11)4-12-9(6)13;1-9-6(11)10-3-2-7-4-5(10)8-9;6-5(7)1-3-8-4-2-5/h2-3,10-11H,4-9,12H2,1H3;2-3,6-7H,4-5,8H2,1H3,(H,23,24);2-3,6-7H,4-5,8H2,1H3;1-4H;1-4H,(H,12,13);7H,2-4H2,1H3;8H,1-4H2
InChIKeyMWDKZLPXNSVEDA-UHFFFAOYSA-N
XLogP11.22
TPSA335.09 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds5
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001990.25
LogP ≤ 511.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 6-bromo-4-fluoro-2H-isoquinolin-1-one;7-(6-bromo-4-fluoroisoquinolin-1-yl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one;1,6-dibromo-4-fluoroisoquinoline;4,4-difluoropiperidine;7-[6-(4,4-difluoropiperidine-1-carbonyl)-4-fluoroisoquinolin-1-yl]-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one;4-fluoro-1-(2-methyl-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)isoquinoline-6-carboxylic acid;2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-fluoro-2H-isoquinolin-1-one;7-(6-bromo-4-fluoroisoquinolin-1-yl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one;1,6-dibromo-4-fluoroisoquinoline;4,4-difluoropiperidine;7-[6-(4,4-difluoropiperidine-1-carbonyl)-4-fluoroisoquinolin-1-yl]-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one;4-fluoro-1-(2-methyl-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)isoquinoline-6-carboxylic acid;2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 6-bromo-4-fluoro-2H-isoquinolin-1-one;7-(6-bromo-4-fluoroisoquinolin-1-yl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one;1,6-dibromo-4-fluoroisoquinoline;4,4-difluoropiperidine;7-[6-(4,4-difluoropiperidine-1-carbonyl)-4-fluoroisoquinolin-1-yl]-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one;4-fluoro-1-(2-methyl-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)isoquinoline-6-carboxylic acid;2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 163790327) is 6-bromo-4-fluoro-2H-isoquinolin-1-one;7-(6-bromo-4-fluoroisoquinolin-1-yl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one;1,6-dibromo-4-fluoroisoquinoline;4,4-difluoropiperidine;7-[6-(4,4-difluoropiperidine-1-carbonyl)-4-fluoroisoquinolin-1-yl]-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one;4-fluoro-1-(2-methyl-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)isoquinoline-6-carboxylic acid;2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 6-bromo-4-fluoro-2H-isoquinolin-1-one;7-(6-bromo-4-fluoroisoquinolin-1-yl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one;1,6-dibromo-4-fluoroisoquinoline;4,4-difluoropiperidine;7-[6-(4,4-difluoropiperidine-1-carbonyl)-4-fluoroisoquinolin-1-yl]-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one;4-fluoro-1-(2-methyl-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)isoquinoline-6-carboxylic acid;2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 6-bromo-4-fluoro-2H-isoquinolin-1-one;7-(6-bromo-4-fluoroisoquinolin-1-yl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one;1,6-dibromo-4-fluoroisoquinoline;4,4-difluoropiperidine;7-[6-(4,4-difluoropiperidine-1-carbonyl)-4-fluoroisoquinolin-1-yl]-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one;4-fluoro-1-(2-methyl-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)isoquinoline-6-carboxylic acid;2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one is Cn1nc2n(c1=O)CCN(c1ncc(F)c3cc(Br)ccc13)C2.Cn1nc2n(c1=O)CCN(c1ncc(F)c3cc(C(=O)N4CCC(F)(F)CC4)ccc13)C2.Cn1nc2n(c1=O)CCN(c1ncc(F)c3cc(C(=O)O)ccc13)C2.Cn1nc2n(c1=O)CCNC2.FC1(F)CCNCC1.Fc1cnc(Br)c2ccc(Br)cc12.O=c1[nH]cc(F)c2cc(Br)ccc12.
What is the InChIKey of 6-bromo-4-fluoro-2H-isoquinolin-1-one;7-(6-bromo-4-fluoroisoquinolin-1-yl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one;1,6-dibromo-4-fluoroisoquinoline;4,4-difluoropiperidine;7-[6-(4,4-difluoropiperidine-1-carbonyl)-4-fluoroisoquinolin-1-yl]-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one;4-fluoro-1-(2-methyl-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)isoquinoline-6-carboxylic acid;2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is MWDKZLPXNSVEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O2.C16H14FN5O3.C15H13BrFN5O.C9H4Br2FN.C9H5BrFNO.C6H10N4O.C5H9F2N/c1-27-20(32)30-9-8-29(12-17(30)26-27)18-14-3-2-13(10-15(14)16(22)11-25-18)19(31)28-6-4-21(23,24)5-7-28;1-20-16(25)22-5-4-21(8-13(22)19-20)14-10-3-2-9(15(23)24)6-11(10)12(17)7-18-14;1-20-15(23)22-5-4-21(8-13(22)19-20)14-10-3-2-9(16)6-11(10)12(17)7-18-14;10-5-1-2-6-7(3-5)8(12)4-13-9(6)11;10-5-1-2-6-7(3-5)8(11)4-12-9(6)13;1-9-6(11)10-3-2-7-4-5(10)8-9;6-5(7)1-3-8-4-2-5/h2-3,10-11H,4-9,12H2,1H3;2-3,6-7H,4-5,8H2,1H3,(H,23,24);2-3,6-7H,4-5,8H2,1H3;1-4H;1-4H,(H,12,13);7H,2-4H2,1H3;8H,1-4H2.
What are the key properties of 6-bromo-4-fluoro-2H-isoquinolin-1-one;7-(6-bromo-4-fluoroisoquinolin-1-yl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one;1,6-dibromo-4-fluoroisoquinoline;4,4-difluoropiperidine;7-[6-(4,4-difluoropiperidine-1-carbonyl)-4-fluoroisoquinolin-1-yl]-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one;4-fluoro-1-(2-methyl-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)isoquinoline-6-carboxylic acid;2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
6-bromo-4-fluoro-2H-isoquinolin-1-one;7-(6-bromo-4-fluoroisoquinolin-1-yl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one;1,6-dibromo-4-fluoroisoquinoline;4,4-difluoropiperidine;7-[6-(4,4-difluoropiperidine-1-carbonyl)-4-fluoroisoquinolin-1-yl]-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one;4-fluoro-1-(2-methyl-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)isoquinoline-6-carboxylic acid;2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 1990.25 g/mol, XLogP of 11.22, 5 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-fluoro-2H-isoquinolin-1-one;7-(6-bromo-4-fluoroisoquinolin-1-yl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one;1,6-dibromo-4-fluoroisoquinoline;4,4-difluoropiperidine;7-[6-(4,4-difluoropiperidine-1-carbonyl)-4-fluoroisoquinolin-1-yl]-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one;4-fluoro-1-(2-methyl-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)isoquinoline-6-carboxylic acid;2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 163790327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).