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

C25H27FN2O2S — CID 144931590

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

2-[9-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-fluoro-7,10-dimethyl-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid (PubChem CID 144931590) has the molecular formula C25H27FN2O2S and a molecular weight of 438.57 g/mol. Its IUPAC name is 2-[9-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-fluoro-7,10-dimethyl-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[9-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-fluoro-7,10-dimethyl-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid
• PubChem CID: 144931590
• Molecular Formula: C25H27FN2O2S
• Molecular Weight: 438.57 g/mol
• Exact Mass: 438.18
• IUPAC Name: 2-[9-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-fluoro-7,10-dimethyl-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid
• SMILES: CSN1Cc2cc(F)cnc2-c2c(C)c(C3=CCC(C)(C)C=C3)c(CC(=O)O)c(C)c21
• InChI: InChI=1S/C25H27FN2O2S/c1-14-19(11-20(29)30)21(16-6-8-25(3,4)9-7-16)15(2)22-23-17(10-18(26)12-27-23)13-28(31-5)24(14)22/h6-8,10,12H,9,11,13H2,1-5H3,(H,29,30)
• InChIKey: ZWHLOLAXUUTOSN-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 53.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.57
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[9-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-fluoro-7,10-dimethyl-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid (CID 144931590) is 2-[9-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-fluoro-7,10-dimethyl-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid.

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

The canonical SMILES for 2-[9-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-fluoro-7,10-dimethyl-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid is CSN1Cc2cc(F)cnc2-c2c(C)c(C3=CCC(C)(C)C=C3)c(CC(=O)O)c(C)c21.

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

The InChIKey is ZWHLOLAXUUTOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O2S/c1-14-19(11-20(29)30)21(16-6-8-25(3,4)9-7-16)15(2)22-23-17(10-18(26)12-27-23)13-28(31-5)24(14)22/h6-8,10,12H,9,11,13H2,1-5H3,(H,29,30).

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

2-[9-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-fluoro-7,10-dimethyl-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid has a molecular weight of 438.57 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-fluoro-7,10-dimethyl-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid is sourced from PubChem (CID 144931590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).