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

C24H24FNO3S — CID 11430213

IUPAC7-[4-[(4-fluorophenyl)methyl]phenyl]sulfonyl-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol
SMILESCN1CCc2cc(O)c(S(=O)(=O)c3ccc(Cc4ccc(F)cc4)cc3)cc2CC1
InChIInChI=1S/C24H24FNO3S/c1-26-12-10-19-15-23(27)24(16-20(19)11-13-26)30(28,29)22-8-4-18(5-9-22)14-17-2-6-21(25)7-3-17/h2-9,15-16,27H,10-14H2,1H3
InChIKeySDXZABTZTICJCO-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.99
Rot. Bonds4

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

7-[4-[(4-fluorophenyl)methyl]phenyl]sulfonyl-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol (PubChem CID 11430213) has the molecular formula C24H24FNO3S and a molecular weight of 425.53 g/mol. Its IUPAC name is 7-[4-[(4-fluorophenyl)methyl]phenyl]sulfonyl-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol.

Molecular Properties

Compound Name7-[4-[(4-fluorophenyl)methyl]phenyl]sulfonyl-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol
PubChem CID11430213
Molecular FormulaC24H24FNO3S
Molecular Weight425.53 g/mol
Exact Mass425.15
IUPAC Name7-[4-[(4-fluorophenyl)methyl]phenyl]sulfonyl-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol
SMILESCN1CCc2cc(O)c(S(=O)(=O)c3ccc(Cc4ccc(F)cc4)cc3)cc2CC1
InChIInChI=1S/C24H24FNO3S/c1-26-12-10-19-15-23(27)24(16-20(19)11-13-26)30(28,29)22-8-4-18(5-9-22)14-17-2-6-21(25)7-3-17/h2-9,15-16,27H,10-14H2,1H3
InChIKeySDXZABTZTICJCO-UHFFFAOYSA-N
XLogP3.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(4-fluorophenyl)methyl]phenyl]sulfonyl-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol?
The IUPAC name of 7-[4-[(4-fluorophenyl)methyl]phenyl]sulfonyl-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol (CID 11430213) is 7-[4-[(4-fluorophenyl)methyl]phenyl]sulfonyl-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol.
What is the SMILES notation for 7-[4-[(4-fluorophenyl)methyl]phenyl]sulfonyl-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol?
The canonical SMILES for 7-[4-[(4-fluorophenyl)methyl]phenyl]sulfonyl-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol is CN1CCc2cc(O)c(S(=O)(=O)c3ccc(Cc4ccc(F)cc4)cc3)cc2CC1.
What is the InChIKey of 7-[4-[(4-fluorophenyl)methyl]phenyl]sulfonyl-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol?
The InChIKey is SDXZABTZTICJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FNO3S/c1-26-12-10-19-15-23(27)24(16-20(19)11-13-26)30(28,29)22-8-4-18(5-9-22)14-17-2-6-21(25)7-3-17/h2-9,15-16,27H,10-14H2,1H3.
What are the key properties of 7-[4-[(4-fluorophenyl)methyl]phenyl]sulfonyl-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol?
7-[4-[(4-fluorophenyl)methyl]phenyl]sulfonyl-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol has a molecular weight of 425.53 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(4-fluorophenyl)methyl]phenyl]sulfonyl-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol is sourced from PubChem (CID 11430213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).