2-[3-fluoro-7,10-dimethyl-9-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid

C26H25FN2O4S — CID 144932201

About 2-[3-fluoro-7,10-dimethyl-9-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid

2-[3-fluoro-7,10-dimethyl-9-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid (PubChem CID 144932201) has the molecular formula C26H25FN2O4S and a molecular weight of 480.56 g/mol. Its IUPAC name is 2-[3-fluoro-7,10-dimethyl-9-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-fluoro-7,10-dimethyl-9-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid
• PubChem CID: 144932201
• Molecular Formula: C26H25FN2O4S
• Molecular Weight: 480.56 g/mol
• Exact Mass: 480.15
• IUPAC Name: 2-[3-fluoro-7,10-dimethyl-9-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid
• SMILES: CSN1Cc2cc(F)cnc2-c2c(C)c(-c3ccc4c(c3C)OCCO4)c(CC(=O)O)c(C)c21
• InChI: InChI=1S/C26H25FN2O4S/c1-13-19(10-21(30)31)22(18-5-6-20-26(14(18)2)33-8-7-32-20)15(3)23-24-16(9-17(27)11-28-24)12-29(34-4)25(13)23/h5-6,9,11H,7-8,10,12H2,1-4H3,(H,30,31)
• InChIKey: CPFLMGKRQGFPQO-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.56
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-7,10-dimethyl-9-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid?

The IUPAC name of 2-[3-fluoro-7,10-dimethyl-9-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid (CID 144932201) is 2-[3-fluoro-7,10-dimethyl-9-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid.

What is the SMILES notation for 2-[3-fluoro-7,10-dimethyl-9-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid?

The canonical SMILES for 2-[3-fluoro-7,10-dimethyl-9-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid is CSN1Cc2cc(F)cnc2-c2c(C)c(-c3ccc4c(c3C)OCCO4)c(CC(=O)O)c(C)c21.

What is the InChIKey of 2-[3-fluoro-7,10-dimethyl-9-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid?

The InChIKey is CPFLMGKRQGFPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O4S/c1-13-19(10-21(30)31)22(18-5-6-20-26(14(18)2)33-8-7-32-20)15(3)23-24-16(9-17(27)11-28-24)12-29(34-4)25(13)23/h5-6,9,11H,7-8,10,12H2,1-4H3,(H,30,31).

What are the key properties of 2-[3-fluoro-7,10-dimethyl-9-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid?

2-[3-fluoro-7,10-dimethyl-9-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid has a molecular weight of 480.56 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-7,10-dimethyl-9-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid is sourced from PubChem (CID 144932201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).