4-fluoro-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-2-[(4-propan-2-ylphenyl)methyl]isoquinolin-1-one;hydrochloride

C25H31ClFN3O3S — CID 24757683

IUPAC4-fluoro-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-2-[(4-propan-2-ylphenyl)methyl]isoquinolin-1-one;hydrochloride
SMILESCC(C)c1ccc(Cn2cc(F)c3c(S(=O)(=O)N4CCCNC[C@H]4C)cccc3c2=O)cc1.Cl
InChIInChI=1S/C25H30FN3O3S.ClH/c1-17(2)20-10-8-19(9-11-20)15-28-16-22(26)24-21(25(28)30)6-4-7-23(24)33(31,32)29-13-5-12-27-14-18(29)3;/h4,6-11,16-18,27H,5,12-15H2,1-3H3;1H/t18-;/m1./s1
InChIKeyKFEIFBHSYBIVBF-GMUIIQOCSA-N
MW508.06 g/mol
LogP4.11
Rot. Bonds5

About 4-fluoro-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-2-[(4-propan-2-ylphenyl)methyl]isoquinolin-1-one;hydrochloride

4-fluoro-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-2-[(4-propan-2-ylphenyl)methyl]isoquinolin-1-one;hydrochloride (PubChem CID 24757683) has the molecular formula C25H31ClFN3O3S and a molecular weight of 508.06 g/mol. Its IUPAC name is 4-fluoro-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-2-[(4-propan-2-ylphenyl)methyl]isoquinolin-1-one;hydrochloride.

Molecular Properties

Compound Name4-fluoro-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-2-[(4-propan-2-ylphenyl)methyl]isoquinolin-1-one;hydrochloride
PubChem CID24757683
Molecular FormulaC25H31ClFN3O3S
Molecular Weight508.06 g/mol
Exact Mass507.18
IUPAC Name4-fluoro-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-2-[(4-propan-2-ylphenyl)methyl]isoquinolin-1-one;hydrochloride
SMILESCC(C)c1ccc(Cn2cc(F)c3c(S(=O)(=O)N4CCCNC[C@H]4C)cccc3c2=O)cc1.Cl
InChIInChI=1S/C25H30FN3O3S.ClH/c1-17(2)20-10-8-19(9-11-20)15-28-16-22(26)24-21(25(28)30)6-4-7-23(24)33(31,32)29-13-5-12-27-14-18(29)3;/h4,6-11,16-18,27H,5,12-15H2,1-3H3;1H/t18-;/m1./s1
InChIKeyKFEIFBHSYBIVBF-GMUIIQOCSA-N
XLogP4.11
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.06
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-2-[(4-propan-2-ylphenyl)methyl]isoquinolin-1-one;hydrochloride?
The IUPAC name of 4-fluoro-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-2-[(4-propan-2-ylphenyl)methyl]isoquinolin-1-one;hydrochloride (CID 24757683) is 4-fluoro-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-2-[(4-propan-2-ylphenyl)methyl]isoquinolin-1-one;hydrochloride.
What is the SMILES notation for 4-fluoro-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-2-[(4-propan-2-ylphenyl)methyl]isoquinolin-1-one;hydrochloride?
The canonical SMILES for 4-fluoro-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-2-[(4-propan-2-ylphenyl)methyl]isoquinolin-1-one;hydrochloride is CC(C)c1ccc(Cn2cc(F)c3c(S(=O)(=O)N4CCCNC[C@H]4C)cccc3c2=O)cc1.Cl.
What is the InChIKey of 4-fluoro-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-2-[(4-propan-2-ylphenyl)methyl]isoquinolin-1-one;hydrochloride?
The InChIKey is KFEIFBHSYBIVBF-GMUIIQOCSA-N. The full InChI is InChI=1S/C25H30FN3O3S.ClH/c1-17(2)20-10-8-19(9-11-20)15-28-16-22(26)24-21(25(28)30)6-4-7-23(24)33(31,32)29-13-5-12-27-14-18(29)3;/h4,6-11,16-18,27H,5,12-15H2,1-3H3;1H/t18-;/m1./s1.
What are the key properties of 4-fluoro-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-2-[(4-propan-2-ylphenyl)methyl]isoquinolin-1-one;hydrochloride?
4-fluoro-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-2-[(4-propan-2-ylphenyl)methyl]isoquinolin-1-one;hydrochloride has a molecular weight of 508.06 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-2-[(4-propan-2-ylphenyl)methyl]isoquinolin-1-one;hydrochloride is sourced from PubChem (CID 24757683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).