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

C19H19Cl2FN2O3 — CID 25159708

IUPAC1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-fluoro-6-methyl-2-pyridinyl)butan-1-one
SMILESCc1nc(CCCC(=O)N2CCc3c(Cl)c(O)c(O)c(Cl)c3C2)ccc1F
InChIInChI=1S/C19H19Cl2FN2O3/c1-10-14(22)6-5-11(23-10)3-2-4-15(25)24-8-7-12-13(9-24)17(21)19(27)18(26)16(12)20/h5-6,26-27H,2-4,7-9H2,1H3
InChIKeyMTYRVVRCPBINTH-UHFFFAOYSA-N
MW413.28 g/mol
LogP4.15
Rot. Bonds4

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

1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-fluoro-6-methyl-2-pyridinyl)butan-1-one (PubChem CID 25159708) has the molecular formula C19H19Cl2FN2O3 and a molecular weight of 413.28 g/mol. Its IUPAC name is 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-fluoro-6-methyl-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-6-methyl-2-pyridinyl)butan-1-one
PubChem CID25159708
Molecular FormulaC19H19Cl2FN2O3
Molecular Weight413.28 g/mol
Exact Mass412.08
IUPAC Name1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-fluoro-6-methyl-2-pyridinyl)butan-1-one
SMILESCc1nc(CCCC(=O)N2CCc3c(Cl)c(O)c(O)c(Cl)c3C2)ccc1F
InChIInChI=1S/C19H19Cl2FN2O3/c1-10-14(22)6-5-11(23-10)3-2-4-15(25)24-8-7-12-13(9-24)17(21)19(27)18(26)16(12)20/h5-6,26-27H,2-4,7-9H2,1H3
InChIKeyMTYRVVRCPBINTH-UHFFFAOYSA-N
XLogP4.15
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.28
LogP ≤ 54.15
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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Launch Full Analysis

Related Compounds

4-(5-amino-2-pyridinyl)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 71036178
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 25138356
1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-propyl-5-(trifluoromethyl)-2-pyridinyl]butan-1-one
CID 25159845
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;2-methylpent-2-en-3-ol
CID 143741055
1-[5,8-dichloro-6,7-di(cyclobutyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]butan-1-one
CID 162585607
5,8-dichloro-2-[5-(5-methoxy-2-pyridinyl)pent-1-en-2-yl]-3,4-dihydro-1H-isoquinoline-6,7-diol;methanol
CID 143741044
1-(5-chloro-6,7-dihydroxy-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(2,6-dimethyl-3-pyridinyl)sulfanyl]ethanone
CID 166972642
(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
5-[4-(4-chlorophenyl)butanoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 70759154
2-chloro-1-(8-fluoro-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 167949885
(E)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-methyl-2-pyridinyl)prop-2-en-1-one
CID 59526484
(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

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-6-methyl-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-6-methyl-2-pyridinyl)butan-1-one (CID 25159708) is 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-fluoro-6-methyl-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-6-methyl-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-6-methyl-2-pyridinyl)butan-1-one is Cc1nc(CCCC(=O)N2CCc3c(Cl)c(O)c(O)c(Cl)c3C2)ccc1F.
What is the InChIKey of 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-fluoro-6-methyl-2-pyridinyl)butan-1-one?
The InChIKey is MTYRVVRCPBINTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2FN2O3/c1-10-14(22)6-5-11(23-10)3-2-4-15(25)24-8-7-12-13(9-24)17(21)19(27)18(26)16(12)20/h5-6,26-27H,2-4,7-9H2,1H3.
What are the key properties of 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-fluoro-6-methyl-2-pyridinyl)butan-1-one?
1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-fluoro-6-methyl-2-pyridinyl)butan-1-one has a molecular weight of 413.28 g/mol, XLogP of 4.15, 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-6-methyl-2-pyridinyl)butan-1-one is sourced from PubChem (CID 25159708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).