(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(5-fluoro-2-pyridinyl)piperidin-3-yl]methanone

C20H20Cl2FN3O3 — CID 146294783

IUPAC(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(5-fluoro-2-pyridinyl)piperidin-3-yl]methanone
SMILESO=C(C1CCCN(c2ccc(F)cn2)C1)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1
InChIInChI=1S/C20H20Cl2FN3O3/c21-16-13-5-7-26(10-14(13)17(22)19(28)18(16)27)20(29)11-2-1-6-25(9-11)15-4-3-12(23)8-24-15/h3-4,8,11,27-28H,1-2,5-7,9-10H2
InChIKeyGELDKNXMFRXGGZ-UHFFFAOYSA-N
MW440.30 g/mol
LogP3.74
Rot. Bonds2

About (5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(5-fluoro-2-pyridinyl)piperidin-3-yl]methanone

(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(5-fluoro-2-pyridinyl)piperidin-3-yl]methanone (PubChem CID 146294783) has the molecular formula C20H20Cl2FN3O3 and a molecular weight of 440.30 g/mol. Its IUPAC name is (5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(5-fluoro-2-pyridinyl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(5-fluoro-2-pyridinyl)piperidin-3-yl]methanone
PubChem CID146294783
Molecular FormulaC20H20Cl2FN3O3
Molecular Weight440.30 g/mol
Exact Mass439.09
IUPAC Name(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(5-fluoro-2-pyridinyl)piperidin-3-yl]methanone
SMILESO=C(C1CCCN(c2ccc(F)cn2)C1)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1
InChIInChI=1S/C20H20Cl2FN3O3/c21-16-13-5-7-26(10-14(13)17(22)19(28)18(16)27)20(29)11-2-1-6-25(9-11)15-4-3-12(23)8-24-15/h3-4,8,11,27-28H,1-2,5-7,9-10H2
InChIKeyGELDKNXMFRXGGZ-UHFFFAOYSA-N
XLogP3.74
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.30
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 166602453
4-chloro-1-(5-fluoro-2-pyridinyl)azepane
CID 131020139
(3R)-1-(5-fluoro-2-pyridinyl)piperidin-3-ol
CID 58565962
1-(5-fluoro-2-pyridinyl)-N-(oxan-4-yl)piperidine-3-carboxamide
CID 165431316
[(3R)-1-(6-chloropyridazin-3-yl)piperidin-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 96557517
[(3S)-1-(6-chloropyridazin-3-yl)piperidin-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 96557518
[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(4-methylidenecyclohexyl)methanone
CID 136559926
1-[1-(5-chloro-2-pyridinyl)piperidin-3-yl]ethanone
CID 63844432
methyl 1-(5-carbamoyl-2-pyridinyl)piperidine-3-carboxylate
CID 115538439
2,3-dihydroindol-1-yl-[1-(5-fluoro-2-pyridinyl)pyrrolidin-3-yl]methanone
CID 172901641
2-[3-(bromomethyl)piperidin-1-yl]-5-fluoropyridine
CID 80672753
3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-fluoroquinolin-4-yl)piperidin-3-yl]methanone
CID 91952255

Frequently Asked Questions

What is the IUPAC name of (5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(5-fluoro-2-pyridinyl)piperidin-3-yl]methanone?
The IUPAC name of (5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(5-fluoro-2-pyridinyl)piperidin-3-yl]methanone (CID 146294783) is (5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(5-fluoro-2-pyridinyl)piperidin-3-yl]methanone.
What is the SMILES notation for (5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(5-fluoro-2-pyridinyl)piperidin-3-yl]methanone?
The canonical SMILES for (5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(5-fluoro-2-pyridinyl)piperidin-3-yl]methanone is O=C(C1CCCN(c2ccc(F)cn2)C1)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1.
What is the InChIKey of (5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(5-fluoro-2-pyridinyl)piperidin-3-yl]methanone?
The InChIKey is GELDKNXMFRXGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2FN3O3/c21-16-13-5-7-26(10-14(13)17(22)19(28)18(16)27)20(29)11-2-1-6-25(9-11)15-4-3-12(23)8-24-15/h3-4,8,11,27-28H,1-2,5-7,9-10H2.
What are the key properties of (5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(5-fluoro-2-pyridinyl)piperidin-3-yl]methanone?
(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(5-fluoro-2-pyridinyl)piperidin-3-yl]methanone has a molecular weight of 440.30 g/mol, XLogP of 3.74, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(5-fluoro-2-pyridinyl)piperidin-3-yl]methanone is sourced from PubChem (CID 146294783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).