(E)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]but-2-en-1-one

C20H18Cl2F2N2O3 — CID 59526487

IUPAC(E)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]but-2-en-1-one
SMILESC/C(=C\C(=O)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1)c1ccc(C(C)(F)F)nc1
InChIInChI=1S/C20H18Cl2F2N2O3/c1-10(11-3-4-14(25-8-11)20(2,23)24)7-15(27)26-6-5-12-13(9-26)17(22)19(29)18(28)16(12)21/h3-4,7-8,28-29H,5-6,9H2,1-2H3/b10-7+
InChIKeyPTUAVHJCZKQHOZ-JXMROGBWSA-N
MW443.28 g/mol
LogP4.90
Rot. Bonds3

About (E)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]but-2-en-1-one

(E)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]but-2-en-1-one (PubChem CID 59526487) has the molecular formula C20H18Cl2F2N2O3 and a molecular weight of 443.28 g/mol. Its IUPAC name is (E)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]but-2-en-1-one
PubChem CID59526487
Molecular FormulaC20H18Cl2F2N2O3
Molecular Weight443.28 g/mol
Exact Mass442.07
IUPAC Name(E)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]but-2-en-1-one
SMILESC/C(=C\C(=O)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1)c1ccc(C(C)(F)F)nc1
InChIInChI=1S/C20H18Cl2F2N2O3/c1-10(11-3-4-14(25-8-11)20(2,23)24)7-15(27)26-6-5-12-13(9-26)17(22)19(29)18(28)16(12)21/h3-4,7-8,28-29H,5-6,9H2,1-2H3/b10-7+
InChIKeyPTUAVHJCZKQHOZ-JXMROGBWSA-N
XLogP4.90
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.28
LogP ≤ 54.90
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]but-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]but-2-en-1-one?
The IUPAC name of (E)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]but-2-en-1-one (CID 59526487) is (E)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]but-2-en-1-one.
What is the SMILES notation for (E)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]but-2-en-1-one?
The canonical SMILES for (E)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]but-2-en-1-one is C/C(=C\C(=O)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1)c1ccc(C(C)(F)F)nc1.
What is the InChIKey of (E)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]but-2-en-1-one?
The InChIKey is PTUAVHJCZKQHOZ-JXMROGBWSA-N. The full InChI is InChI=1S/C20H18Cl2F2N2O3/c1-10(11-3-4-14(25-8-11)20(2,23)24)7-15(27)26-6-5-12-13(9-26)17(22)19(29)18(28)16(12)21/h3-4,7-8,28-29H,5-6,9H2,1-2H3/b10-7+.
What are the key properties of (E)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]but-2-en-1-one?
(E)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]but-2-en-1-one has a molecular weight of 443.28 g/mol, XLogP of 4.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]but-2-en-1-one is sourced from PubChem (CID 59526487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).