5-(2,6-difluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine

C22H18F5N3 — CID 66964324

IUPAC5-(2,6-difluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine
SMILESCN1CCC(c2c(F)cccc2F)c2ccc(-c3ccc(C(F)(F)F)nn3)cc2C1
InChIInChI=1S/C22H18F5N3/c1-30-10-9-16(21-17(23)3-2-4-18(21)24)15-6-5-13(11-14(15)12-30)19-7-8-20(29-28-19)22(25,26)27/h2-8,11,16H,9-10,12H2,1H3
InChIKeyQDZGLYCWGDBHSZ-UHFFFAOYSA-N
MW419.40 g/mol
LogP5.41
Rot. Bonds2

About 5-(2,6-difluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine

5-(2,6-difluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine (PubChem CID 66964324) has the molecular formula C22H18F5N3 and a molecular weight of 419.40 g/mol. Its IUPAC name is 5-(2,6-difluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine.

Molecular Properties

Compound Name5-(2,6-difluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine
PubChem CID66964324
Molecular FormulaC22H18F5N3
Molecular Weight419.40 g/mol
Exact Mass419.14
IUPAC Name5-(2,6-difluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine
SMILESCN1CCC(c2c(F)cccc2F)c2ccc(-c3ccc(C(F)(F)F)nn3)cc2C1
InChIInChI=1S/C22H18F5N3/c1-30-10-9-16(21-17(23)3-2-4-18(21)24)15-6-5-13(11-14(15)12-30)19-7-8-20(29-28-19)22(25,26)27/h2-8,11,16H,9-10,12H2,1H3
InChIKeyQDZGLYCWGDBHSZ-UHFFFAOYSA-N
XLogP5.41
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.40
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-(2,6-difluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-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 5-(2,6-difluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine?
The IUPAC name of 5-(2,6-difluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine (CID 66964324) is 5-(2,6-difluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine.
What is the SMILES notation for 5-(2,6-difluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine?
The canonical SMILES for 5-(2,6-difluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine is CN1CCC(c2c(F)cccc2F)c2ccc(-c3ccc(C(F)(F)F)nn3)cc2C1.
What is the InChIKey of 5-(2,6-difluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine?
The InChIKey is QDZGLYCWGDBHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F5N3/c1-30-10-9-16(21-17(23)3-2-4-18(21)24)15-6-5-13(11-14(15)12-30)19-7-8-20(29-28-19)22(25,26)27/h2-8,11,16H,9-10,12H2,1H3.
What are the key properties of 5-(2,6-difluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine?
5-(2,6-difluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine has a molecular weight of 419.40 g/mol, XLogP of 5.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine is sourced from PubChem (CID 66964324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).