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

C25H26FNO3S — CID 10026194

IUPAC7-[4-[(4-fluorophenyl)methyl]phenyl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1cc2c(cc1S(=O)(=O)c1ccc(Cc3ccc(F)cc3)cc1)CCN(C)CC2
InChIInChI=1S/C25H26FNO3S/c1-27-13-11-20-16-24(30-2)25(17-21(20)12-14-27)31(28,29)23-9-5-19(6-10-23)15-18-3-7-22(26)8-4-18/h3-10,16-17H,11-15H2,1-2H3
InChIKeyQXSWMHVVVHYBMA-UHFFFAOYSA-N
MW439.55 g/mol
LogP4.29
Rot. Bonds5

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

7-[4-[(4-fluorophenyl)methyl]phenyl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 10026194) has the molecular formula C25H26FNO3S and a molecular weight of 439.55 g/mol. Its IUPAC name is 7-[4-[(4-fluorophenyl)methyl]phenyl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name7-[4-[(4-fluorophenyl)methyl]phenyl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID10026194
Molecular FormulaC25H26FNO3S
Molecular Weight439.55 g/mol
Exact Mass439.16
IUPAC Name7-[4-[(4-fluorophenyl)methyl]phenyl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1cc2c(cc1S(=O)(=O)c1ccc(Cc3ccc(F)cc3)cc1)CCN(C)CC2
InChIInChI=1S/C25H26FNO3S/c1-27-13-11-20-16-24(30-2)25(17-21(20)12-14-27)31(28,29)23-9-5-19(6-10-23)15-18-3-7-22(26)8-4-18/h3-10,16-17H,11-15H2,1-2H3
InChIKeyQXSWMHVVVHYBMA-UHFFFAOYSA-N
XLogP4.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(4-fluorophenyl)methyl]phenyl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 7-[4-[(4-fluorophenyl)methyl]phenyl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine (CID 10026194) is 7-[4-[(4-fluorophenyl)methyl]phenyl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 7-[4-[(4-fluorophenyl)methyl]phenyl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 7-[4-[(4-fluorophenyl)methyl]phenyl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine is COc1cc2c(cc1S(=O)(=O)c1ccc(Cc3ccc(F)cc3)cc1)CCN(C)CC2.
What is the InChIKey of 7-[4-[(4-fluorophenyl)methyl]phenyl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is QXSWMHVVVHYBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO3S/c1-27-13-11-20-16-24(30-2)25(17-21(20)12-14-27)31(28,29)23-9-5-19(6-10-23)15-18-3-7-22(26)8-4-18/h3-10,16-17H,11-15H2,1-2H3.
What are the key properties of 7-[4-[(4-fluorophenyl)methyl]phenyl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine?
7-[4-[(4-fluorophenyl)methyl]phenyl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 439.55 g/mol, XLogP of 4.29, 5 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]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 10026194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).