6-[3-amino-6-[3-[1-(dimethylamino)ethyl]-4-hydroxyphenyl]-5-fluoropyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one

C24H24FN5O2 — CID 166092320

IUPAC6-[3-amino-6-[3-[1-(dimethylamino)ethyl]-4-hydroxyphenyl]-5-fluoropyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one
SMILESCc1c[nH]c(=O)c2ccc(-c3nc(-c4ccc(O)c(C(C)N(C)C)c4)c(F)nc3N)cc12
InChIInChI=1S/C24H24FN5O2/c1-12-11-27-24(32)16-7-5-15(9-17(12)16)21-23(26)29-22(25)20(28-21)14-6-8-19(31)18(10-14)13(2)30(3)4/h5-11,13,31H,1-4H3,(H2,26,29)(H,27,32)
InChIKeyPOTBHXHVBNYLMN-UHFFFAOYSA-N
MW433.49 g/mol
LogP4.01
Rot. Bonds4

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

6-[3-amino-6-[3-[1-(dimethylamino)ethyl]-4-hydroxyphenyl]-5-fluoropyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one (PubChem CID 166092320) has the molecular formula C24H24FN5O2 and a molecular weight of 433.49 g/mol. Its IUPAC name is 6-[3-amino-6-[3-[1-(dimethylamino)ethyl]-4-hydroxyphenyl]-5-fluoropyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[3-amino-6-[3-[1-(dimethylamino)ethyl]-4-hydroxyphenyl]-5-fluoropyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one
PubChem CID166092320
Molecular FormulaC24H24FN5O2
Molecular Weight433.49 g/mol
Exact Mass433.19
IUPAC Name6-[3-amino-6-[3-[1-(dimethylamino)ethyl]-4-hydroxyphenyl]-5-fluoropyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one
SMILESCc1c[nH]c(=O)c2ccc(-c3nc(-c4ccc(O)c(C(C)N(C)C)c4)c(F)nc3N)cc12
InChIInChI=1S/C24H24FN5O2/c1-12-11-27-24(32)16-7-5-15(9-17(12)16)21-23(26)29-22(25)20(28-21)14-6-8-19(31)18(10-14)13(2)30(3)4/h5-11,13,31H,1-4H3,(H2,26,29)(H,27,32)
InChIKeyPOTBHXHVBNYLMN-UHFFFAOYSA-N
XLogP4.01
TPSA108.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-6-[3-[1-(dimethylamino)ethyl]-4-hydroxyphenyl]-5-fluoropyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one?
The IUPAC name of 6-[3-amino-6-[3-[1-(dimethylamino)ethyl]-4-hydroxyphenyl]-5-fluoropyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one (CID 166092320) is 6-[3-amino-6-[3-[1-(dimethylamino)ethyl]-4-hydroxyphenyl]-5-fluoropyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[3-amino-6-[3-[1-(dimethylamino)ethyl]-4-hydroxyphenyl]-5-fluoropyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one?
The canonical SMILES for 6-[3-amino-6-[3-[1-(dimethylamino)ethyl]-4-hydroxyphenyl]-5-fluoropyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one is Cc1c[nH]c(=O)c2ccc(-c3nc(-c4ccc(O)c(C(C)N(C)C)c4)c(F)nc3N)cc12.
What is the InChIKey of 6-[3-amino-6-[3-[1-(dimethylamino)ethyl]-4-hydroxyphenyl]-5-fluoropyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one?
The InChIKey is POTBHXHVBNYLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O2/c1-12-11-27-24(32)16-7-5-15(9-17(12)16)21-23(26)29-22(25)20(28-21)14-6-8-19(31)18(10-14)13(2)30(3)4/h5-11,13,31H,1-4H3,(H2,26,29)(H,27,32).
What are the key properties of 6-[3-amino-6-[3-[1-(dimethylamino)ethyl]-4-hydroxyphenyl]-5-fluoropyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one?
6-[3-amino-6-[3-[1-(dimethylamino)ethyl]-4-hydroxyphenyl]-5-fluoropyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one has a molecular weight of 433.49 g/mol, XLogP of 4.01, 4 rotatable bonds, 3 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-hydroxyphenyl]-5-fluoropyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one is sourced from PubChem (CID 166092320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).