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

C26H28FNO4S — CID 11561851

IUPAC7-[4-[(4-fluorophenyl)-methoxymethyl]phenyl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1cc2c(cc1S(=O)(=O)c1ccc(C(OC)c3ccc(F)cc3)cc1)CCN(C)CC2
InChIInChI=1S/C26H28FNO4S/c1-28-14-12-20-16-24(31-2)25(17-21(20)13-15-28)33(29,30)23-10-6-19(7-11-23)26(32-3)18-4-8-22(27)9-5-18/h4-11,16-17,26H,12-15H2,1-3H3
InChIKeyXLVVEHRPJOWRRR-UHFFFAOYSA-N
MW469.58 g/mol
LogP4.43
Rot. Bonds6

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

7-[4-[(4-fluorophenyl)-methoxymethyl]phenyl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 11561851) has the molecular formula C26H28FNO4S and a molecular weight of 469.58 g/mol. Its IUPAC name is 7-[4-[(4-fluorophenyl)-methoxymethyl]phenyl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name7-[4-[(4-fluorophenyl)-methoxymethyl]phenyl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID11561851
Molecular FormulaC26H28FNO4S
Molecular Weight469.58 g/mol
Exact Mass469.17
IUPAC Name7-[4-[(4-fluorophenyl)-methoxymethyl]phenyl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1cc2c(cc1S(=O)(=O)c1ccc(C(OC)c3ccc(F)cc3)cc1)CCN(C)CC2
InChIInChI=1S/C26H28FNO4S/c1-28-14-12-20-16-24(31-2)25(17-21(20)13-15-28)33(29,30)23-10-6-19(7-11-23)26(32-3)18-4-8-22(27)9-5-18/h4-11,16-17,26H,12-15H2,1-3H3
InChIKeyXLVVEHRPJOWRRR-UHFFFAOYSA-N
XLogP4.43
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(4-fluorophenyl)-methoxymethyl]phenyl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 7-[4-[(4-fluorophenyl)-methoxymethyl]phenyl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine (CID 11561851) is 7-[4-[(4-fluorophenyl)-methoxymethyl]phenyl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 7-[4-[(4-fluorophenyl)-methoxymethyl]phenyl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 7-[4-[(4-fluorophenyl)-methoxymethyl]phenyl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine is COc1cc2c(cc1S(=O)(=O)c1ccc(C(OC)c3ccc(F)cc3)cc1)CCN(C)CC2.
What is the InChIKey of 7-[4-[(4-fluorophenyl)-methoxymethyl]phenyl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is XLVVEHRPJOWRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO4S/c1-28-14-12-20-16-24(31-2)25(17-21(20)13-15-28)33(29,30)23-10-6-19(7-11-23)26(32-3)18-4-8-22(27)9-5-18/h4-11,16-17,26H,12-15H2,1-3H3.
What are the key properties of 7-[4-[(4-fluorophenyl)-methoxymethyl]phenyl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine?
7-[4-[(4-fluorophenyl)-methoxymethyl]phenyl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 469.58 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(4-fluorophenyl)-methoxymethyl]phenyl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 11561851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).