8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(1,1,2,2,2-pentafluoroethyl)-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine

C29H27F5N6OS — CID 11621352

IUPAC8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(1,1,2,2,2-pentafluoroethyl)-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine
SMILESCc1ccc2c(-c3nnc(SCCCN4CCc5ccc6oc(C(F)(F)C(F)(F)F)nc6c5CC4)n3C)cccc2n1
InChIInChI=1S/C29H27F5N6OS/c1-17-7-9-20-21(5-3-6-22(20)35-17)25-37-38-27(39(25)2)42-16-4-13-40-14-11-18-8-10-23-24(19(18)12-15-40)36-26(41-23)28(30,31)29(32,33)34/h3,5-10H,4,11-16H2,1-2H3
InChIKeyYJTUMJAALUNJJT-UHFFFAOYSA-N
MW602.63 g/mol
LogP6.72
Rot. Bonds7

About 8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(1,1,2,2,2-pentafluoroethyl)-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine

8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(1,1,2,2,2-pentafluoroethyl)-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine (PubChem CID 11621352) has the molecular formula C29H27F5N6OS and a molecular weight of 602.63 g/mol. Its IUPAC name is 8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(1,1,2,2,2-pentafluoroethyl)-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine.

Molecular Properties

Compound Name8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(1,1,2,2,2-pentafluoroethyl)-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine
PubChem CID11621352
Molecular FormulaC29H27F5N6OS
Molecular Weight602.63 g/mol
Exact Mass602.19
IUPAC Name8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(1,1,2,2,2-pentafluoroethyl)-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine
SMILESCc1ccc2c(-c3nnc(SCCCN4CCc5ccc6oc(C(F)(F)C(F)(F)F)nc6c5CC4)n3C)cccc2n1
InChIInChI=1S/C29H27F5N6OS/c1-17-7-9-20-21(5-3-6-22(20)35-17)25-37-38-27(39(25)2)42-16-4-13-40-14-11-18-8-10-23-24(19(18)12-15-40)36-26(41-23)28(30,31)29(32,33)34/h3,5-10H,4,11-16H2,1-2H3
InChIKeyYJTUMJAALUNJJT-UHFFFAOYSA-N
XLogP6.72
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.63
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(1,1,2,2,2-pentafluoroethyl)-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(1,1,2,2,2-pentafluoroethyl)-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine?
The IUPAC name of 8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(1,1,2,2,2-pentafluoroethyl)-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine (CID 11621352) is 8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(1,1,2,2,2-pentafluoroethyl)-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine.
What is the SMILES notation for 8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(1,1,2,2,2-pentafluoroethyl)-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine?
The canonical SMILES for 8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(1,1,2,2,2-pentafluoroethyl)-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine is Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc6oc(C(F)(F)C(F)(F)F)nc6c5CC4)n3C)cccc2n1.
What is the InChIKey of 8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(1,1,2,2,2-pentafluoroethyl)-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine?
The InChIKey is YJTUMJAALUNJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F5N6OS/c1-17-7-9-20-21(5-3-6-22(20)35-17)25-37-38-27(39(25)2)42-16-4-13-40-14-11-18-8-10-23-24(19(18)12-15-40)36-26(41-23)28(30,31)29(32,33)34/h3,5-10H,4,11-16H2,1-2H3.
What are the key properties of 8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(1,1,2,2,2-pentafluoroethyl)-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine?
8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(1,1,2,2,2-pentafluoroethyl)-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine has a molecular weight of 602.63 g/mol, XLogP of 6.72, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(1,1,2,2,2-pentafluoroethyl)-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine is sourced from PubChem (CID 11621352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).