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

C24H25F2N5OS — CID 11511117

IUPAC7-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-methyl-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine
SMILESCc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2ccc(F)c(F)c2)n1C)CC3
InChIInChI=1S/C24H25F2N5OS/c1-15-27-21-13-16-6-9-31(10-7-17(16)14-22(21)32-15)8-3-11-33-24-29-28-23(30(24)2)18-4-5-19(25)20(26)12-18/h4-5,12-14H,3,6-11H2,1-2H3
InChIKeyZTSFFHIKWHSHGP-UHFFFAOYSA-N
MW469.56 g/mol
LogP4.79
Rot. Bonds6

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

7-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-methyl-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine (PubChem CID 11511117) has the molecular formula C24H25F2N5OS and a molecular weight of 469.56 g/mol. Its IUPAC name is 7-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-methyl-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine.

Molecular Properties

Compound Name7-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-methyl-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine
PubChem CID11511117
Molecular FormulaC24H25F2N5OS
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC Name7-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-methyl-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine
SMILESCc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2ccc(F)c(F)c2)n1C)CC3
InChIInChI=1S/C24H25F2N5OS/c1-15-27-21-13-16-6-9-31(10-7-17(16)14-22(21)32-15)8-3-11-33-24-29-28-23(30(24)2)18-4-5-19(25)20(26)12-18/h4-5,12-14H,3,6-11H2,1-2H3
InChIKeyZTSFFHIKWHSHGP-UHFFFAOYSA-N
XLogP4.79
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-methyl-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine?
The IUPAC name of 7-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-methyl-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine (CID 11511117) is 7-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-methyl-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine.
What is the SMILES notation for 7-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-methyl-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine?
The canonical SMILES for 7-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-methyl-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine is Cc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2ccc(F)c(F)c2)n1C)CC3.
What is the InChIKey of 7-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-methyl-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine?
The InChIKey is ZTSFFHIKWHSHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N5OS/c1-15-27-21-13-16-6-9-31(10-7-17(16)14-22(21)32-15)8-3-11-33-24-29-28-23(30(24)2)18-4-5-19(25)20(26)12-18/h4-5,12-14H,3,6-11H2,1-2H3.
What are the key properties of 7-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-methyl-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine?
7-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-methyl-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine has a molecular weight of 469.56 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-methyl-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine is sourced from PubChem (CID 11511117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).