azepan-1-yl-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone

C22H25FN2O3S — CID 647346

IUPACazepan-1-yl-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
SMILESO=C(C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1)N1CCCCCC1
InChIInChI=1S/C22H25FN2O3S/c23-19-9-11-20(12-10-19)29(27,28)25-16-18-8-4-3-7-17(18)15-21(25)22(26)24-13-5-1-2-6-14-24/h3-4,7-12,21H,1-2,5-6,13-16H2
InChIKeyOBSVLXUYRICTAK-UHFFFAOYSA-N
MW416.52 g/mol
LogP3.34
Rot. Bonds3

About azepan-1-yl-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone

azepan-1-yl-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone (PubChem CID 647346) has the molecular formula C22H25FN2O3S and a molecular weight of 416.52 g/mol. Its IUPAC name is azepan-1-yl-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
PubChem CID647346
Molecular FormulaC22H25FN2O3S
Molecular Weight416.52 g/mol
Exact Mass416.16
IUPAC Nameazepan-1-yl-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
SMILESO=C(C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1)N1CCCCCC1
InChIInChI=1S/C22H25FN2O3S/c23-19-9-11-20(12-10-19)29(27,28)25-16-18-8-4-3-7-17(18)15-21(25)22(26)24-13-5-1-2-6-14-24/h3-4,7-12,21H,1-2,5-6,13-16H2
InChIKeyOBSVLXUYRICTAK-UHFFFAOYSA-N
XLogP3.34
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
The IUPAC name of azepan-1-yl-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone (CID 647346) is azepan-1-yl-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone is O=C(C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
The InChIKey is OBSVLXUYRICTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O3S/c23-19-9-11-20(12-10-19)29(27,28)25-16-18-8-4-3-7-17(18)15-21(25)22(26)24-13-5-1-2-6-14-24/h3-4,7-12,21H,1-2,5-6,13-16H2.
What are the key properties of azepan-1-yl-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
azepan-1-yl-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone has a molecular weight of 416.52 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone is sourced from PubChem (CID 647346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).