7-[[4-[(4-fluorophenyl)methyl]phenyl]sulfonylmethoxy]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine

C25H26FNO3S — CID 68857551

IUPAC7-[[4-[(4-fluorophenyl)methyl]phenyl]sulfonylmethoxy]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCN1CCc2ccc(OCS(=O)(=O)c3ccc(Cc4ccc(F)cc4)cc3)cc2CC1
InChIInChI=1S/C25H26FNO3S/c1-27-14-12-21-6-9-24(17-22(21)13-15-27)30-18-31(28,29)25-10-4-20(5-11-25)16-19-2-7-23(26)8-3-19/h2-11,17H,12-16,18H2,1H3
InChIKeyLJTGOGFZLFZTFR-UHFFFAOYSA-N
MW439.55 g/mol
LogP4.26
Rot. Bonds6

About 7-[[4-[(4-fluorophenyl)methyl]phenyl]sulfonylmethoxy]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine

7-[[4-[(4-fluorophenyl)methyl]phenyl]sulfonylmethoxy]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 68857551) has the molecular formula C25H26FNO3S and a molecular weight of 439.55 g/mol. Its IUPAC name is 7-[[4-[(4-fluorophenyl)methyl]phenyl]sulfonylmethoxy]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name7-[[4-[(4-fluorophenyl)methyl]phenyl]sulfonylmethoxy]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID68857551
Molecular FormulaC25H26FNO3S
Molecular Weight439.55 g/mol
Exact Mass439.16
IUPAC Name7-[[4-[(4-fluorophenyl)methyl]phenyl]sulfonylmethoxy]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCN1CCc2ccc(OCS(=O)(=O)c3ccc(Cc4ccc(F)cc4)cc3)cc2CC1
InChIInChI=1S/C25H26FNO3S/c1-27-14-12-21-6-9-24(17-22(21)13-15-27)30-18-31(28,29)25-10-4-20(5-11-25)16-19-2-7-23(26)8-3-19/h2-11,17H,12-16,18H2,1H3
InChIKeyLJTGOGFZLFZTFR-UHFFFAOYSA-N
XLogP4.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-[[4-[(4-fluorophenyl)methyl]phenyl]sulfonylmethoxy]-3-methyl-1,2,4,5-tetrahydro-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-[[4-[(4-fluorophenyl)methyl]phenyl]sulfonylmethoxy]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 7-[[4-[(4-fluorophenyl)methyl]phenyl]sulfonylmethoxy]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine (CID 68857551) is 7-[[4-[(4-fluorophenyl)methyl]phenyl]sulfonylmethoxy]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 7-[[4-[(4-fluorophenyl)methyl]phenyl]sulfonylmethoxy]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 7-[[4-[(4-fluorophenyl)methyl]phenyl]sulfonylmethoxy]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine is CN1CCc2ccc(OCS(=O)(=O)c3ccc(Cc4ccc(F)cc4)cc3)cc2CC1.
What is the InChIKey of 7-[[4-[(4-fluorophenyl)methyl]phenyl]sulfonylmethoxy]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is LJTGOGFZLFZTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO3S/c1-27-14-12-21-6-9-24(17-22(21)13-15-27)30-18-31(28,29)25-10-4-20(5-11-25)16-19-2-7-23(26)8-3-19/h2-11,17H,12-16,18H2,1H3.
What are the key properties of 7-[[4-[(4-fluorophenyl)methyl]phenyl]sulfonylmethoxy]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine?
7-[[4-[(4-fluorophenyl)methyl]phenyl]sulfonylmethoxy]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 439.55 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[(4-fluorophenyl)methyl]phenyl]sulfonylmethoxy]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 68857551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).