2-[5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-2-(oxan-4-yl)acetic acid

C24H24Cl2F2N2O6 — CID 154827385

IUPAC2-[5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-2-(oxan-4-yl)acetic acid
SMILESCC1=NC(=O)C(CN2CCc3c(Cl)cc(C(C(=O)O)C4CCOCC4)c(Cl)c3C2=O)C(OC(F)F)=C1
InChIInChI=1S/C24H24Cl2F2N2O6/c1-11-8-17(36-24(27)28)15(21(31)29-11)10-30-5-2-13-16(25)9-14(20(26)19(13)22(30)32)18(23(33)34)12-3-6-35-7-4-12/h8-9,12,15,18,24H,2-7,10H2,1H3,(H,33,34)
InChIKeyXYFUEUYGUWYAKG-UHFFFAOYSA-N
MW545.37 g/mol
LogP4.33
Rot. Bonds7

About 2-[5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-2-(oxan-4-yl)acetic acid

2-[5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-2-(oxan-4-yl)acetic acid (PubChem CID 154827385) has the molecular formula C24H24Cl2F2N2O6 and a molecular weight of 545.37 g/mol. Its IUPAC name is 2-[5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-2-(oxan-4-yl)acetic acid.

Molecular Properties

Compound Name2-[5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-2-(oxan-4-yl)acetic acid
PubChem CID154827385
Molecular FormulaC24H24Cl2F2N2O6
Molecular Weight545.37 g/mol
Exact Mass544.10
IUPAC Name2-[5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-2-(oxan-4-yl)acetic acid
SMILESCC1=NC(=O)C(CN2CCc3c(Cl)cc(C(C(=O)O)C4CCOCC4)c(Cl)c3C2=O)C(OC(F)F)=C1
InChIInChI=1S/C24H24Cl2F2N2O6/c1-11-8-17(36-24(27)28)15(21(31)29-11)10-30-5-2-13-16(25)9-14(20(26)19(13)22(30)32)18(23(33)34)12-3-6-35-7-4-12/h8-9,12,15,18,24H,2-7,10H2,1H3,(H,33,34)
InChIKeyXYFUEUYGUWYAKG-UHFFFAOYSA-N
XLogP4.33
TPSA105.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.37
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-2-(oxan-4-yl)acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-2-(oxan-4-yl)acetic acid?
The IUPAC name of 2-[5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-2-(oxan-4-yl)acetic acid (CID 154827385) is 2-[5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-2-(oxan-4-yl)acetic acid.
What is the SMILES notation for 2-[5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-2-(oxan-4-yl)acetic acid?
The canonical SMILES for 2-[5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-2-(oxan-4-yl)acetic acid is CC1=NC(=O)C(CN2CCc3c(Cl)cc(C(C(=O)O)C4CCOCC4)c(Cl)c3C2=O)C(OC(F)F)=C1.
What is the InChIKey of 2-[5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-2-(oxan-4-yl)acetic acid?
The InChIKey is XYFUEUYGUWYAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2F2N2O6/c1-11-8-17(36-24(27)28)15(21(31)29-11)10-30-5-2-13-16(25)9-14(20(26)19(13)22(30)32)18(23(33)34)12-3-6-35-7-4-12/h8-9,12,15,18,24H,2-7,10H2,1H3,(H,33,34).
What are the key properties of 2-[5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-2-(oxan-4-yl)acetic acid?
2-[5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-2-(oxan-4-yl)acetic acid has a molecular weight of 545.37 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-2-(oxan-4-yl)acetic acid is sourced from PubChem (CID 154827385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).