4-(6,8-dichloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methylpyridin-2-one

C16H14Cl2N2O2 — CID 71859373

IUPAC4-(6,8-dichloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methylpyridin-2-one
SMILESCn1ccc(C(=O)N2CCc3cc(Cl)cc(Cl)c3C2)cc1=O
InChIInChI=1S/C16H14Cl2N2O2/c1-19-4-2-11(7-15(19)21)16(22)20-5-3-10-6-12(17)8-14(18)13(10)9-20/h2,4,6-8H,3,5,9H2,1H3
InChIKeyOBOUJKKIEKDEHG-UHFFFAOYSA-N
MW337.21 g/mol
LogP2.89
Rot. Bonds1

About 4-(6,8-dichloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methylpyridin-2-one

4-(6,8-dichloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methylpyridin-2-one (PubChem CID 71859373) has the molecular formula C16H14Cl2N2O2 and a molecular weight of 337.21 g/mol. Its IUPAC name is 4-(6,8-dichloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-(6,8-dichloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methylpyridin-2-one
PubChem CID71859373
Molecular FormulaC16H14Cl2N2O2
Molecular Weight337.21 g/mol
Exact Mass336.04
IUPAC Name4-(6,8-dichloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methylpyridin-2-one
SMILESCn1ccc(C(=O)N2CCc3cc(Cl)cc(Cl)c3C2)cc1=O
InChIInChI=1S/C16H14Cl2N2O2/c1-19-4-2-11(7-15(19)21)16(22)20-5-3-10-6-12(17)8-14(18)13(10)9-20/h2,4,6-8H,3,5,9H2,1H3
InChIKeyOBOUJKKIEKDEHG-UHFFFAOYSA-N
XLogP2.89
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(6,8-dichloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methylpyridin-2-one?
The IUPAC name of 4-(6,8-dichloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methylpyridin-2-one (CID 71859373) is 4-(6,8-dichloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methylpyridin-2-one.
What is the SMILES notation for 4-(6,8-dichloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methylpyridin-2-one?
The canonical SMILES for 4-(6,8-dichloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methylpyridin-2-one is Cn1ccc(C(=O)N2CCc3cc(Cl)cc(Cl)c3C2)cc1=O.
What is the InChIKey of 4-(6,8-dichloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methylpyridin-2-one?
The InChIKey is OBOUJKKIEKDEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O2/c1-19-4-2-11(7-15(19)21)16(22)20-5-3-10-6-12(17)8-14(18)13(10)9-20/h2,4,6-8H,3,5,9H2,1H3.
What are the key properties of 4-(6,8-dichloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methylpyridin-2-one?
4-(6,8-dichloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methylpyridin-2-one has a molecular weight of 337.21 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,8-dichloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methylpyridin-2-one is sourced from PubChem (CID 71859373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).