(4-fluorophenyl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol

C25H26FNO4S — CID 11340032

IUPAC(4-fluorophenyl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol
SMILESCOc1cc2c(cc1S(=O)(=O)c1ccc(C(O)c3ccc(F)cc3)cc1)CCN(C)CC2
InChIInChI=1S/C25H26FNO4S/c1-27-13-11-19-15-23(31-2)24(16-20(19)12-14-27)32(29,30)22-9-5-18(6-10-22)25(28)17-3-7-21(26)8-4-17/h3-10,15-16,25,28H,11-14H2,1-2H3
InChIKeyGJAKQHWFIRKLQB-UHFFFAOYSA-N
MW455.55 g/mol
LogP3.78
Rot. Bonds5

About (4-fluorophenyl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol

(4-fluorophenyl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol (PubChem CID 11340032) has the molecular formula C25H26FNO4S and a molecular weight of 455.55 g/mol. Its IUPAC name is (4-fluorophenyl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol.

Molecular Properties

Compound Name(4-fluorophenyl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol
PubChem CID11340032
Molecular FormulaC25H26FNO4S
Molecular Weight455.55 g/mol
Exact Mass455.16
IUPAC Name(4-fluorophenyl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol
SMILESCOc1cc2c(cc1S(=O)(=O)c1ccc(C(O)c3ccc(F)cc3)cc1)CCN(C)CC2
InChIInChI=1S/C25H26FNO4S/c1-27-13-11-19-15-23(31-2)24(16-20(19)12-14-27)32(29,30)22-9-5-18(6-10-22)25(28)17-3-7-21(26)8-4-17/h3-10,15-16,25,28H,11-14H2,1-2H3
InChIKeyGJAKQHWFIRKLQB-UHFFFAOYSA-N
XLogP3.78
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4-fluorophenyl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol 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 (4-fluorophenyl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol?
The IUPAC name of (4-fluorophenyl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol (CID 11340032) is (4-fluorophenyl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol.
What is the SMILES notation for (4-fluorophenyl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol?
The canonical SMILES for (4-fluorophenyl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol is COc1cc2c(cc1S(=O)(=O)c1ccc(C(O)c3ccc(F)cc3)cc1)CCN(C)CC2.
What is the InChIKey of (4-fluorophenyl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol?
The InChIKey is GJAKQHWFIRKLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO4S/c1-27-13-11-19-15-23(31-2)24(16-20(19)12-14-27)32(29,30)22-9-5-18(6-10-22)25(28)17-3-7-21(26)8-4-17/h3-10,15-16,25,28H,11-14H2,1-2H3.
What are the key properties of (4-fluorophenyl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol?
(4-fluorophenyl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol has a molecular weight of 455.55 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol is sourced from PubChem (CID 11340032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).