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

C25H27F2N5OS — CID 11562113

IUPAC7-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-ethyl-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine
SMILESCCc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2ccc(F)c(F)c2)n1C)CC3
InChIInChI=1S/C25H27F2N5OS/c1-3-23-28-21-14-16-7-10-32(11-8-17(16)15-22(21)33-23)9-4-12-34-25-30-29-24(31(25)2)18-5-6-19(26)20(27)13-18/h5-6,13-15H,3-4,7-12H2,1-2H3
InChIKeyJCUBTYXXBDFOHF-UHFFFAOYSA-N
MW483.59 g/mol
LogP5.05
Rot. Bonds7

About 7-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-ethyl-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-ethyl-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine (PubChem CID 11562113) has the molecular formula C25H27F2N5OS and a molecular weight of 483.59 g/mol. Its IUPAC name is 7-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-ethyl-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-ethyl-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine
PubChem CID11562113
Molecular FormulaC25H27F2N5OS
Molecular Weight483.59 g/mol
Exact Mass483.19
IUPAC Name7-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-ethyl-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine
SMILESCCc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2ccc(F)c(F)c2)n1C)CC3
InChIInChI=1S/C25H27F2N5OS/c1-3-23-28-21-14-16-7-10-32(11-8-17(16)15-22(21)33-23)9-4-12-34-25-30-29-24(31(25)2)18-5-6-19(26)20(27)13-18/h5-6,13-15H,3-4,7-12H2,1-2H3
InChIKeyJCUBTYXXBDFOHF-UHFFFAOYSA-N
XLogP5.05
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.59
LogP ≤ 55.05
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-ethyl-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-ethyl-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-ethyl-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine (CID 11562113) is 7-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-ethyl-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-ethyl-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-ethyl-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine is CCc1nc2cc3c(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-ethyl-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine?
The InChIKey is JCUBTYXXBDFOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5OS/c1-3-23-28-21-14-16-7-10-32(11-8-17(16)15-22(21)33-23)9-4-12-34-25-30-29-24(31(25)2)18-5-6-19(26)20(27)13-18/h5-6,13-15H,3-4,7-12H2,1-2H3.
What are the key properties of 7-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-ethyl-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-ethyl-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine has a molecular weight of 483.59 g/mol, XLogP of 5.05, 7 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-ethyl-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine is sourced from PubChem (CID 11562113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).