7-fluoro-6-[(2-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline;dihydrochloride

C15H20Cl2FN3O2S — CID 66727204

IUPAC7-fluoro-6-[(2-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline;dihydrochloride
SMILESCC1CNCCCN1S(=O)(=O)c1cc2ccncc2cc1F.Cl.Cl
InChIInChI=1S/C15H18FN3O2S.2ClH/c1-11-9-17-4-2-6-19(11)22(20,21)15-8-12-3-5-18-10-13(12)7-14(15)16;;/h3,5,7-8,10-11,17H,2,4,6,9H2,1H3;2*1H
InChIKeyVLTVZTMIIGXSIT-UHFFFAOYSA-N
MW396.32 g/mol
LogP2.59
Rot. Bonds2

About 7-fluoro-6-[(2-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline;dihydrochloride

7-fluoro-6-[(2-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline;dihydrochloride (PubChem CID 66727204) has the molecular formula C15H20Cl2FN3O2S and a molecular weight of 396.32 g/mol. Its IUPAC name is 7-fluoro-6-[(2-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline;dihydrochloride.

Molecular Properties

Compound Name7-fluoro-6-[(2-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline;dihydrochloride
PubChem CID66727204
Molecular FormulaC15H20Cl2FN3O2S
Molecular Weight396.32 g/mol
Exact Mass395.06
IUPAC Name7-fluoro-6-[(2-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline;dihydrochloride
SMILESCC1CNCCCN1S(=O)(=O)c1cc2ccncc2cc1F.Cl.Cl
InChIInChI=1S/C15H18FN3O2S.2ClH/c1-11-9-17-4-2-6-19(11)22(20,21)15-8-12-3-5-18-10-13(12)7-14(15)16;;/h3,5,7-8,10-11,17H,2,4,6,9H2,1H3;2*1H
InChIKeyVLTVZTMIIGXSIT-UHFFFAOYSA-N
XLogP2.59
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-[(2-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline;dihydrochloride?
The IUPAC name of 7-fluoro-6-[(2-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline;dihydrochloride (CID 66727204) is 7-fluoro-6-[(2-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline;dihydrochloride.
What is the SMILES notation for 7-fluoro-6-[(2-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline;dihydrochloride?
The canonical SMILES for 7-fluoro-6-[(2-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline;dihydrochloride is CC1CNCCCN1S(=O)(=O)c1cc2ccncc2cc1F.Cl.Cl.
What is the InChIKey of 7-fluoro-6-[(2-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline;dihydrochloride?
The InChIKey is VLTVZTMIIGXSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O2S.2ClH/c1-11-9-17-4-2-6-19(11)22(20,21)15-8-12-3-5-18-10-13(12)7-14(15)16;;/h3,5,7-8,10-11,17H,2,4,6,9H2,1H3;2*1H.
What are the key properties of 7-fluoro-6-[(2-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline;dihydrochloride?
7-fluoro-6-[(2-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline;dihydrochloride has a molecular weight of 396.32 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-[(2-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline;dihydrochloride is sourced from PubChem (CID 66727204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).