6-[3-amino-6-[3-[1-(dimethylamino)ethyl]-4-methoxyphenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one

C24H26FN5O2 — CID 166092324

IUPAC6-[3-amino-6-[3-[1-(dimethylamino)ethyl]-4-methoxyphenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCOc1ccc(-c2nc(-c3ccc4c(c3)CCNC4=O)c(N)nc2F)cc1C(C)N(C)C
InChIInChI=1S/C24H26FN5O2/c1-13(30(2)3)18-12-16(6-8-19(18)32-4)20-22(25)29-23(26)21(28-20)15-5-7-17-14(11-15)9-10-27-24(17)31/h5-8,11-13H,9-10H2,1-4H3,(H2,26,29)(H,27,31)
InChIKeyGVSOKPMUYQFDMC-UHFFFAOYSA-N
MW435.50 g/mol
LogP3.45
Rot. Bonds5

About 6-[3-amino-6-[3-[1-(dimethylamino)ethyl]-4-methoxyphenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one

6-[3-amino-6-[3-[1-(dimethylamino)ethyl]-4-methoxyphenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166092324) has the molecular formula C24H26FN5O2 and a molecular weight of 435.50 g/mol. Its IUPAC name is 6-[3-amino-6-[3-[1-(dimethylamino)ethyl]-4-methoxyphenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[3-amino-6-[3-[1-(dimethylamino)ethyl]-4-methoxyphenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID166092324
Molecular FormulaC24H26FN5O2
Molecular Weight435.50 g/mol
Exact Mass435.21
IUPAC Name6-[3-amino-6-[3-[1-(dimethylamino)ethyl]-4-methoxyphenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCOc1ccc(-c2nc(-c3ccc4c(c3)CCNC4=O)c(N)nc2F)cc1C(C)N(C)C
InChIInChI=1S/C24H26FN5O2/c1-13(30(2)3)18-12-16(6-8-19(18)32-4)20-22(25)29-23(26)21(28-20)15-5-7-17-14(11-15)9-10-27-24(17)31/h5-8,11-13H,9-10H2,1-4H3,(H2,26,29)(H,27,31)
InChIKeyGVSOKPMUYQFDMC-UHFFFAOYSA-N
XLogP3.45
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-6-[3-[1-(dimethylamino)ethyl]-4-methoxyphenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[3-amino-6-[3-[1-(dimethylamino)ethyl]-4-methoxyphenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one (CID 166092324) is 6-[3-amino-6-[3-[1-(dimethylamino)ethyl]-4-methoxyphenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[3-amino-6-[3-[1-(dimethylamino)ethyl]-4-methoxyphenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[3-amino-6-[3-[1-(dimethylamino)ethyl]-4-methoxyphenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one is COc1ccc(-c2nc(-c3ccc4c(c3)CCNC4=O)c(N)nc2F)cc1C(C)N(C)C.
What is the InChIKey of 6-[3-amino-6-[3-[1-(dimethylamino)ethyl]-4-methoxyphenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is GVSOKPMUYQFDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O2/c1-13(30(2)3)18-12-16(6-8-19(18)32-4)20-22(25)29-23(26)21(28-20)15-5-7-17-14(11-15)9-10-27-24(17)31/h5-8,11-13H,9-10H2,1-4H3,(H2,26,29)(H,27,31).
What are the key properties of 6-[3-amino-6-[3-[1-(dimethylamino)ethyl]-4-methoxyphenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?
6-[3-amino-6-[3-[1-(dimethylamino)ethyl]-4-methoxyphenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 435.50 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-amino-6-[3-[1-(dimethylamino)ethyl]-4-methoxyphenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166092324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).