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

C25H27FN4O4S — CID 20779257

IUPAC4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methylcinnolin-7-yl]oxypropyl]-1,4-thiazinane 1,1-dioxide
SMILESCc1cc2c(F)c(Oc3cnnc4cc(OCCCN5CCS(=O)(=O)CC5)c(C)cc34)ccc2[nH]1
InChIInChI=1S/C25H27FN4O4S/c1-16-12-18-21(14-23(16)33-9-3-6-30-7-10-35(31,32)11-8-30)29-27-15-24(18)34-22-5-4-20-19(25(22)26)13-17(2)28-20/h4-5,12-15,28H,3,6-11H2,1-2H3
InChIKeySIYPSVVYMSEUNY-UHFFFAOYSA-N
MW498.58 g/mol
LogP4.16
Rot. Bonds7

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

4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methylcinnolin-7-yl]oxypropyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 20779257) has the molecular formula C25H27FN4O4S and a molecular weight of 498.58 g/mol. Its IUPAC name is 4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methylcinnolin-7-yl]oxypropyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methylcinnolin-7-yl]oxypropyl]-1,4-thiazinane 1,1-dioxide
PubChem CID20779257
Molecular FormulaC25H27FN4O4S
Molecular Weight498.58 g/mol
Exact Mass498.17
IUPAC Name4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methylcinnolin-7-yl]oxypropyl]-1,4-thiazinane 1,1-dioxide
SMILESCc1cc2c(F)c(Oc3cnnc4cc(OCCCN5CCS(=O)(=O)CC5)c(C)cc34)ccc2[nH]1
InChIInChI=1S/C25H27FN4O4S/c1-16-12-18-21(14-23(16)33-9-3-6-30-7-10-35(31,32)11-8-30)29-27-15-24(18)34-22-5-4-20-19(25(22)26)13-17(2)28-20/h4-5,12-15,28H,3,6-11H2,1-2H3
InChIKeySIYPSVVYMSEUNY-UHFFFAOYSA-N
XLogP4.16
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methylcinnolin-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-methylcinnolin-7-yl]oxypropyl]-1,4-thiazinane 1,1-dioxide (CID 20779257) is 4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methylcinnolin-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-methylcinnolin-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-methylcinnolin-7-yl]oxypropyl]-1,4-thiazinane 1,1-dioxide is Cc1cc2c(F)c(Oc3cnnc4cc(OCCCN5CCS(=O)(=O)CC5)c(C)cc34)ccc2[nH]1.
What is the InChIKey of 4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methylcinnolin-7-yl]oxypropyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is SIYPSVVYMSEUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O4S/c1-16-12-18-21(14-23(16)33-9-3-6-30-7-10-35(31,32)11-8-30)29-27-15-24(18)34-22-5-4-20-19(25(22)26)13-17(2)28-20/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-methylcinnolin-7-yl]oxypropyl]-1,4-thiazinane 1,1-dioxide?
4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methylcinnolin-7-yl]oxypropyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 498.58 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-methylcinnolin-7-yl]oxypropyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 20779257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).