1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-fluoro-2-pyridinyl)butan-1-one

C18H17Cl2FN2O3 — CID 25159458

IUPAC1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-fluoro-2-pyridinyl)butan-1-one
SMILESO=C(CCCc1ccc(F)cn1)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1
InChIInChI=1S/C18H17Cl2FN2O3/c19-15-12-6-7-23(9-13(12)16(20)18(26)17(15)25)14(24)3-1-2-11-5-4-10(21)8-22-11/h4-5,8,25-26H,1-3,6-7,9H2
InChIKeyMFWVOCJMYSCOFG-UHFFFAOYSA-N
MW399.25 g/mol
LogP3.85
Rot. Bonds4

About 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-fluoro-2-pyridinyl)butan-1-one

1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-fluoro-2-pyridinyl)butan-1-one (PubChem CID 25159458) has the molecular formula C18H17Cl2FN2O3 and a molecular weight of 399.25 g/mol. Its IUPAC name is 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-fluoro-2-pyridinyl)butan-1-one.

Molecular Properties

Compound Name1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-fluoro-2-pyridinyl)butan-1-one
PubChem CID25159458
Molecular FormulaC18H17Cl2FN2O3
Molecular Weight399.25 g/mol
Exact Mass398.06
IUPAC Name1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-fluoro-2-pyridinyl)butan-1-one
SMILESO=C(CCCc1ccc(F)cn1)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1
InChIInChI=1S/C18H17Cl2FN2O3/c19-15-12-6-7-23(9-13(12)16(20)18(26)17(15)25)14(24)3-1-2-11-5-4-10(21)8-22-11/h4-5,8,25-26H,1-3,6-7,9H2
InChIKeyMFWVOCJMYSCOFG-UHFFFAOYSA-N
XLogP3.85
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.25
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-fluoro-2-pyridinyl)butan-1-one?
The IUPAC name of 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-fluoro-2-pyridinyl)butan-1-one (CID 25159458) is 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-fluoro-2-pyridinyl)butan-1-one.
What is the SMILES notation for 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-fluoro-2-pyridinyl)butan-1-one?
The canonical SMILES for 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-fluoro-2-pyridinyl)butan-1-one is O=C(CCCc1ccc(F)cn1)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1.
What is the InChIKey of 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-fluoro-2-pyridinyl)butan-1-one?
The InChIKey is MFWVOCJMYSCOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2FN2O3/c19-15-12-6-7-23(9-13(12)16(20)18(26)17(15)25)14(24)3-1-2-11-5-4-10(21)8-22-11/h4-5,8,25-26H,1-3,6-7,9H2.
What are the key properties of 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-fluoro-2-pyridinyl)butan-1-one?
1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-fluoro-2-pyridinyl)butan-1-one has a molecular weight of 399.25 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-fluoro-2-pyridinyl)butan-1-one is sourced from PubChem (CID 25159458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).