4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxycinnolin-7-yl]oxypropyl]-1,4-thiazinane 1,1-dioxide

C25H27FN4O5S — CID 22490030

About 4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxycinnolin-7-yl]oxypropyl]-1,4-thiazinane 1,1-dioxide

4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxycinnolin-7-yl]oxypropyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 22490030) has the molecular formula C25H27FN4O5S and a molecular weight of 514.58 g/mol. Its IUPAC name is 4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxycinnolin-7-yl]oxypropyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

• Compound Name: 4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxycinnolin-7-yl]oxypropyl]-1,4-thiazinane 1,1-dioxide
• PubChem CID: 22490030
• Molecular Formula: C25H27FN4O5S
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.17
• IUPAC Name: 4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxycinnolin-7-yl]oxypropyl]-1,4-thiazinane 1,1-dioxide
• SMILES: COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)cnnc2cc1OCCCN1CCS(=O)(=O)CC1
• InChI: InChI=1S/C25H27FN4O5S/c1-16-12-18-19(28-16)4-5-21(25(18)26)35-24-15-27-29-20-14-23(22(33-2)13-17(20)24)34-9-3-6-30-7-10-36(31,32)11-8-30/h4-5,12-15,28H,3,6-11H2,1-2H3
• InChIKey: JSGFTGXMAPJANG-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 106.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxycinnolin-7-yl]oxypropyl]-1,4-thiazinane 1,1-dioxide?

The IUPAC name of 4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxycinnolin-7-yl]oxypropyl]-1,4-thiazinane 1,1-dioxide (CID 22490030) is 4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxycinnolin-7-yl]oxypropyl]-1,4-thiazinane 1,1-dioxide.

What is the SMILES notation for 4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxycinnolin-7-yl]oxypropyl]-1,4-thiazinane 1,1-dioxide?

The canonical SMILES for 4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxycinnolin-7-yl]oxypropyl]-1,4-thiazinane 1,1-dioxide is COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)cnnc2cc1OCCCN1CCS(=O)(=O)CC1.

What is the InChIKey of 4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxycinnolin-7-yl]oxypropyl]-1,4-thiazinane 1,1-dioxide?

The InChIKey is JSGFTGXMAPJANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O5S/c1-16-12-18-19(28-16)4-5-21(25(18)26)35-24-15-27-29-20-14-23(22(33-2)13-17(20)24)34-9-3-6-30-7-10-36(31,32)11-8-30/h4-5,12-15,28H,3,6-11H2,1-2H3.

What are the key properties of 4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxycinnolin-7-yl]oxypropyl]-1,4-thiazinane 1,1-dioxide?

4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxycinnolin-7-yl]oxypropyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 514.58 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxycinnolin-7-yl]oxypropyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 22490030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).