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

C18H15Cl2FN2O3 — CID 68511800

IUPAC(Z)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoro-2-pyridinyl)but-2-en-1-one
SMILESC/C(=C/C(=O)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1)c1ccc(F)cn1
InChIInChI=1S/C18H15Cl2FN2O3/c1-9(13-3-2-10(21)7-22-13)6-14(24)23-5-4-11-12(8-23)16(20)18(26)17(25)15(11)19/h2-3,6-7,25-26H,4-5,8H2,1H3/b9-6-
InChIKeyLNARCSLUZHRKJN-TWGQIWQCSA-N
MW397.23 g/mol
LogP3.93
Rot. Bonds2

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

(Z)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoro-2-pyridinyl)but-2-en-1-one (PubChem CID 68511800) has the molecular formula C18H15Cl2FN2O3 and a molecular weight of 397.23 g/mol. Its IUPAC name is (Z)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoro-2-pyridinyl)but-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoro-2-pyridinyl)but-2-en-1-one
PubChem CID68511800
Molecular FormulaC18H15Cl2FN2O3
Molecular Weight397.23 g/mol
Exact Mass396.04
IUPAC Name(Z)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoro-2-pyridinyl)but-2-en-1-one
SMILESC/C(=C/C(=O)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1)c1ccc(F)cn1
InChIInChI=1S/C18H15Cl2FN2O3/c1-9(13-3-2-10(21)7-22-13)6-14(24)23-5-4-11-12(8-23)16(20)18(26)17(25)15(11)19/h2-3,6-7,25-26H,4-5,8H2,1H3/b9-6-
InChIKeyLNARCSLUZHRKJN-TWGQIWQCSA-N
XLogP3.93
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 53.93
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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoro-2-pyridinyl)but-2-en-1-one?
The IUPAC name of (Z)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoro-2-pyridinyl)but-2-en-1-one (CID 68511800) is (Z)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoro-2-pyridinyl)but-2-en-1-one.
What is the SMILES notation for (Z)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoro-2-pyridinyl)but-2-en-1-one?
The canonical SMILES for (Z)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoro-2-pyridinyl)but-2-en-1-one is C/C(=C/C(=O)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1)c1ccc(F)cn1.
What is the InChIKey of (Z)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoro-2-pyridinyl)but-2-en-1-one?
The InChIKey is LNARCSLUZHRKJN-TWGQIWQCSA-N. The full InChI is InChI=1S/C18H15Cl2FN2O3/c1-9(13-3-2-10(21)7-22-13)6-14(24)23-5-4-11-12(8-23)16(20)18(26)17(25)15(11)19/h2-3,6-7,25-26H,4-5,8H2,1H3/b9-6-.
What are the key properties of (Z)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoro-2-pyridinyl)but-2-en-1-one?
(Z)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoro-2-pyridinyl)but-2-en-1-one has a molecular weight of 397.23 g/mol, XLogP of 3.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoro-2-pyridinyl)but-2-en-1-one is sourced from PubChem (CID 68511800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).