6-[[(2S)-2-(fluoromethyl)-1,4-diazepan-1-yl]sulfonyl]isoquinoline;dihydrochloride

C15H20Cl2FN3O2S — CID 66727317

IUPAC6-[[(2S)-2-(fluoromethyl)-1,4-diazepan-1-yl]sulfonyl]isoquinoline;dihydrochloride
SMILESCl.Cl.O=S(=O)(c1ccc2cnccc2c1)N1CCCNC[C@H]1CF
InChIInChI=1S/C15H18FN3O2S.2ClH/c16-9-14-11-17-5-1-7-19(14)22(20,21)15-3-2-13-10-18-6-4-12(13)8-15;;/h2-4,6,8,10,14,17H,1,5,7,9,11H2;2*1H/t14-;;/m1../s1
InChIKeyCQQXXWFSQGOCCW-FMOMHUKBSA-N
MW396.32 g/mol
LogP2.40
Rot. Bonds3

About 6-[[(2S)-2-(fluoromethyl)-1,4-diazepan-1-yl]sulfonyl]isoquinoline;dihydrochloride

6-[[(2S)-2-(fluoromethyl)-1,4-diazepan-1-yl]sulfonyl]isoquinoline;dihydrochloride (PubChem CID 66727317) has the molecular formula C15H20Cl2FN3O2S and a molecular weight of 396.32 g/mol. Its IUPAC name is 6-[[(2S)-2-(fluoromethyl)-1,4-diazepan-1-yl]sulfonyl]isoquinoline;dihydrochloride.

Molecular Properties

Compound Name6-[[(2S)-2-(fluoromethyl)-1,4-diazepan-1-yl]sulfonyl]isoquinoline;dihydrochloride
PubChem CID66727317
Molecular FormulaC15H20Cl2FN3O2S
Molecular Weight396.32 g/mol
Exact Mass395.06
IUPAC Name6-[[(2S)-2-(fluoromethyl)-1,4-diazepan-1-yl]sulfonyl]isoquinoline;dihydrochloride
SMILESCl.Cl.O=S(=O)(c1ccc2cnccc2c1)N1CCCNC[C@H]1CF
InChIInChI=1S/C15H18FN3O2S.2ClH/c16-9-14-11-17-5-1-7-19(14)22(20,21)15-3-2-13-10-18-6-4-12(13)8-15;;/h2-4,6,8,10,14,17H,1,5,7,9,11H2;2*1H/t14-;;/m1../s1
InChIKeyCQQXXWFSQGOCCW-FMOMHUKBSA-N
XLogP2.40
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(2-ethyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline
CID 66727121
6-[[(2S)-2-methyl-1,4-diazocan-1-yl]sulfonyl]isoquinoline;dihydrochloride
CID 66727195
6-[(2-methyl-1,5-diazocan-1-yl)sulfonyl]isoquinoline
CID 66726669
6-[(2-methyl-1,4,7-triazonan-1-yl)sulfonyl]isoquinoline
CID 66727163
7-fluoro-6-[(2-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline;dihydrochloride
CID 66727204
6-[[(2R)-2-ethyl-1,4-diazepan-1-yl]sulfanyl]isoquinoline
CID 152929403
6-(3,6-diazabicyclo[3.1.1]heptan-3-ylsulfonyl)isoquinoline
CID 166304073
1-isoquinolin-6-ylsulfonylpyrrolidin-3-amine;dihydrochloride
CID 66727171
trans-(1R,2R)-N-isoquinolin-6-yl-2-[4-[[(3S)-piperidin-3-yl]methylsulfamoyl]phenyl]cyclopropane-1-carboxamide;dihydrochloride
CID 135374861
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-pyridin-3-ylpiperazine;hydrochloride
CID 120764101
2-pyridin-3-yl-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine;hydrochloride
CID 120763604
4-[(2R)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]pyridine
CID 25361203

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-2-(fluoromethyl)-1,4-diazepan-1-yl]sulfonyl]isoquinoline;dihydrochloride?
The IUPAC name of 6-[[(2S)-2-(fluoromethyl)-1,4-diazepan-1-yl]sulfonyl]isoquinoline;dihydrochloride (CID 66727317) is 6-[[(2S)-2-(fluoromethyl)-1,4-diazepan-1-yl]sulfonyl]isoquinoline;dihydrochloride.
What is the SMILES notation for 6-[[(2S)-2-(fluoromethyl)-1,4-diazepan-1-yl]sulfonyl]isoquinoline;dihydrochloride?
The canonical SMILES for 6-[[(2S)-2-(fluoromethyl)-1,4-diazepan-1-yl]sulfonyl]isoquinoline;dihydrochloride is Cl.Cl.O=S(=O)(c1ccc2cnccc2c1)N1CCCNC[C@H]1CF.
What is the InChIKey of 6-[[(2S)-2-(fluoromethyl)-1,4-diazepan-1-yl]sulfonyl]isoquinoline;dihydrochloride?
The InChIKey is CQQXXWFSQGOCCW-FMOMHUKBSA-N. The full InChI is InChI=1S/C15H18FN3O2S.2ClH/c16-9-14-11-17-5-1-7-19(14)22(20,21)15-3-2-13-10-18-6-4-12(13)8-15;;/h2-4,6,8,10,14,17H,1,5,7,9,11H2;2*1H/t14-;;/m1../s1.
What are the key properties of 6-[[(2S)-2-(fluoromethyl)-1,4-diazepan-1-yl]sulfonyl]isoquinoline;dihydrochloride?
6-[[(2S)-2-(fluoromethyl)-1,4-diazepan-1-yl]sulfonyl]isoquinoline;dihydrochloride has a molecular weight of 396.32 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-2-(fluoromethyl)-1,4-diazepan-1-yl]sulfonyl]isoquinoline;dihydrochloride is sourced from PubChem (CID 66727317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).