7-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(1,1,2,2,2-pentafluoroethyl)-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine

C23H23F5N6O2S — CID 11613587

IUPAC7-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(1,1,2,2,2-pentafluoroethyl)-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine
SMILESCc1ncoc1-c1nnc(SCCCN2CCc3cc4nc(C(F)(F)C(F)(F)F)oc4cc3CC2)n1C
InChIInChI=1S/C23H23F5N6O2S/c1-13-18(35-12-29-13)19-31-32-21(33(19)2)37-9-3-6-34-7-4-14-10-16-17(11-15(14)5-8-34)36-20(30-16)22(24,25)23(26,27)28/h10-12H,3-9H2,1-2H3
InChIKeyDOTHXJXYLNKQOQ-UHFFFAOYSA-N
MW542.53 g/mol
LogP5.16
Rot. Bonds7

About 7-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(1,1,2,2,2-pentafluoroethyl)-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine

7-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(1,1,2,2,2-pentafluoroethyl)-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine (PubChem CID 11613587) has the molecular formula C23H23F5N6O2S and a molecular weight of 542.53 g/mol. Its IUPAC name is 7-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(1,1,2,2,2-pentafluoroethyl)-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine.

Molecular Properties

Compound Name7-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(1,1,2,2,2-pentafluoroethyl)-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine
PubChem CID11613587
Molecular FormulaC23H23F5N6O2S
Molecular Weight542.53 g/mol
Exact Mass542.15
IUPAC Name7-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(1,1,2,2,2-pentafluoroethyl)-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine
SMILESCc1ncoc1-c1nnc(SCCCN2CCc3cc4nc(C(F)(F)C(F)(F)F)oc4cc3CC2)n1C
InChIInChI=1S/C23H23F5N6O2S/c1-13-18(35-12-29-13)19-31-32-21(33(19)2)37-9-3-6-34-7-4-14-10-16-17(11-15(14)5-8-34)36-20(30-16)22(24,25)23(26,27)28/h10-12H,3-9H2,1-2H3
InChIKeyDOTHXJXYLNKQOQ-UHFFFAOYSA-N
XLogP5.16
TPSA86.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.53
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(1,1,2,2,2-pentafluoroethyl)-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(1,1,2,2,2-pentafluoroethyl)-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine?
The IUPAC name of 7-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(1,1,2,2,2-pentafluoroethyl)-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine (CID 11613587) is 7-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(1,1,2,2,2-pentafluoroethyl)-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine.
What is the SMILES notation for 7-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(1,1,2,2,2-pentafluoroethyl)-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine?
The canonical SMILES for 7-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(1,1,2,2,2-pentafluoroethyl)-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine is Cc1ncoc1-c1nnc(SCCCN2CCc3cc4nc(C(F)(F)C(F)(F)F)oc4cc3CC2)n1C.
What is the InChIKey of 7-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(1,1,2,2,2-pentafluoroethyl)-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine?
The InChIKey is DOTHXJXYLNKQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F5N6O2S/c1-13-18(35-12-29-13)19-31-32-21(33(19)2)37-9-3-6-34-7-4-14-10-16-17(11-15(14)5-8-34)36-20(30-16)22(24,25)23(26,27)28/h10-12H,3-9H2,1-2H3.
What are the key properties of 7-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(1,1,2,2,2-pentafluoroethyl)-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine?
7-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(1,1,2,2,2-pentafluoroethyl)-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine has a molecular weight of 542.53 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(1,1,2,2,2-pentafluoroethyl)-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine is sourced from PubChem (CID 11613587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).