4-fluoro-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline;dihydrate;hydrochloride

C15H23ClFN3O4S — CID 11625386

IUPAC4-fluoro-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline;dihydrate;hydrochloride
SMILESC[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12.Cl.O.O
InChIInChI=1S/C15H18FN3O2S.ClH.2H2O/c1-11-8-17-6-3-7-19(11)22(20,21)14-5-2-4-12-9-18-10-13(16)15(12)14;;;/h2,4-5,9-11,17H,3,6-8H2,1H3;1H;2*1H2/t11-;;;/m0.../s1
InChIKeyCMDJNMACGABCKQ-XVSRHIFFSA-N
MW395.88 g/mol
LogP0.52
Rot. Bonds2

About 4-fluoro-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline;dihydrate;hydrochloride

4-fluoro-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline;dihydrate;hydrochloride (PubChem CID 11625386) has the molecular formula C15H23ClFN3O4S and a molecular weight of 395.88 g/mol. Its IUPAC name is 4-fluoro-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline;dihydrate;hydrochloride.

Molecular Properties

Compound Name4-fluoro-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline;dihydrate;hydrochloride
PubChem CID11625386
Molecular FormulaC15H23ClFN3O4S
Molecular Weight395.88 g/mol
Exact Mass395.11
IUPAC Name4-fluoro-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline;dihydrate;hydrochloride
SMILESC[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12.Cl.O.O
InChIInChI=1S/C15H18FN3O2S.ClH.2H2O/c1-11-8-17-6-3-7-19(11)22(20,21)14-5-2-4-12-9-18-10-13(16)15(12)14;;;/h2,4-5,9-11,17H,3,6-8H2,1H3;1H;2*1H2/t11-;;;/m0.../s1
InChIKeyCMDJNMACGABCKQ-XVSRHIFFSA-N
XLogP0.52
TPSA125.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.88
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline;dihydrate;hydrochloride?
The IUPAC name of 4-fluoro-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline;dihydrate;hydrochloride (CID 11625386) is 4-fluoro-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline;dihydrate;hydrochloride.
What is the SMILES notation for 4-fluoro-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline;dihydrate;hydrochloride?
The canonical SMILES for 4-fluoro-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline;dihydrate;hydrochloride is C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12.Cl.O.O.
What is the InChIKey of 4-fluoro-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline;dihydrate;hydrochloride?
The InChIKey is CMDJNMACGABCKQ-XVSRHIFFSA-N. The full InChI is InChI=1S/C15H18FN3O2S.ClH.2H2O/c1-11-8-17-6-3-7-19(11)22(20,21)14-5-2-4-12-9-18-10-13(16)15(12)14;;;/h2,4-5,9-11,17H,3,6-8H2,1H3;1H;2*1H2/t11-;;;/m0.../s1.
What are the key properties of 4-fluoro-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline;dihydrate;hydrochloride?
4-fluoro-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline;dihydrate;hydrochloride has a molecular weight of 395.88 g/mol, XLogP of 0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline;dihydrate;hydrochloride is sourced from PubChem (CID 11625386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).