5-[[(2R)-2-cyclopropyl-1,4-diazepan-1-yl]sulfonyl]-4-fluoro-2H-isoquinolin-1-one;sulfuric acid

C17H22FN3O7S2 — CID 166728839

IUPAC5-[[(2R)-2-cyclopropyl-1,4-diazepan-1-yl]sulfonyl]-4-fluoro-2H-isoquinolin-1-one;sulfuric acid
SMILESO=S(=O)(O)O.O=c1[nH]cc(F)c2c(S(=O)(=O)N3CCCNC[C@H]3C3CC3)cccc12
InChIInChI=1S/C17H20FN3O3S.H2O4S/c18-13-9-20-17(22)12-3-1-4-15(16(12)13)25(23,24)21-8-2-7-19-10-14(21)11-5-6-11;1-5(2,3)4/h1,3-4,9,11,14,19H,2,5-8,10H2,(H,20,22);(H2,1,2,3,4)/t14-;/m0./s1
InChIKeyYUVYNGVNCLSUQJ-UQKRIMTDSA-N
MW463.51 g/mol
LogP0.78
Rot. Bonds3

About 5-[[(2R)-2-cyclopropyl-1,4-diazepan-1-yl]sulfonyl]-4-fluoro-2H-isoquinolin-1-one;sulfuric acid

5-[[(2R)-2-cyclopropyl-1,4-diazepan-1-yl]sulfonyl]-4-fluoro-2H-isoquinolin-1-one;sulfuric acid (PubChem CID 166728839) has the molecular formula C17H22FN3O7S2 and a molecular weight of 463.51 g/mol. Its IUPAC name is 5-[[(2R)-2-cyclopropyl-1,4-diazepan-1-yl]sulfonyl]-4-fluoro-2H-isoquinolin-1-one;sulfuric acid.

Molecular Properties

Compound Name5-[[(2R)-2-cyclopropyl-1,4-diazepan-1-yl]sulfonyl]-4-fluoro-2H-isoquinolin-1-one;sulfuric acid
PubChem CID166728839
Molecular FormulaC17H22FN3O7S2
Molecular Weight463.51 g/mol
Exact Mass463.09
IUPAC Name5-[[(2R)-2-cyclopropyl-1,4-diazepan-1-yl]sulfonyl]-4-fluoro-2H-isoquinolin-1-one;sulfuric acid
SMILESO=S(=O)(O)O.O=c1[nH]cc(F)c2c(S(=O)(=O)N3CCCNC[C@H]3C3CC3)cccc12
InChIInChI=1S/C17H20FN3O3S.H2O4S/c18-13-9-20-17(22)12-3-1-4-15(16(12)13)25(23,24)21-8-2-7-19-10-14(21)11-5-6-11;1-5(2,3)4/h1,3-4,9,11,14,19H,2,5-8,10H2,(H,20,22);(H2,1,2,3,4)/t14-;/m0./s1
InChIKeyYUVYNGVNCLSUQJ-UQKRIMTDSA-N
XLogP0.78
TPSA156.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-2-cyclopropyl-1,4-diazepan-1-yl]sulfonyl]-4-fluoro-2H-isoquinolin-1-one;sulfuric acid?
The IUPAC name of 5-[[(2R)-2-cyclopropyl-1,4-diazepan-1-yl]sulfonyl]-4-fluoro-2H-isoquinolin-1-one;sulfuric acid (CID 166728839) is 5-[[(2R)-2-cyclopropyl-1,4-diazepan-1-yl]sulfonyl]-4-fluoro-2H-isoquinolin-1-one;sulfuric acid.
What is the SMILES notation for 5-[[(2R)-2-cyclopropyl-1,4-diazepan-1-yl]sulfonyl]-4-fluoro-2H-isoquinolin-1-one;sulfuric acid?
The canonical SMILES for 5-[[(2R)-2-cyclopropyl-1,4-diazepan-1-yl]sulfonyl]-4-fluoro-2H-isoquinolin-1-one;sulfuric acid is O=S(=O)(O)O.O=c1[nH]cc(F)c2c(S(=O)(=O)N3CCCNC[C@H]3C3CC3)cccc12.
What is the InChIKey of 5-[[(2R)-2-cyclopropyl-1,4-diazepan-1-yl]sulfonyl]-4-fluoro-2H-isoquinolin-1-one;sulfuric acid?
The InChIKey is YUVYNGVNCLSUQJ-UQKRIMTDSA-N. The full InChI is InChI=1S/C17H20FN3O3S.H2O4S/c18-13-9-20-17(22)12-3-1-4-15(16(12)13)25(23,24)21-8-2-7-19-10-14(21)11-5-6-11;1-5(2,3)4/h1,3-4,9,11,14,19H,2,5-8,10H2,(H,20,22);(H2,1,2,3,4)/t14-;/m0./s1.
What are the key properties of 5-[[(2R)-2-cyclopropyl-1,4-diazepan-1-yl]sulfonyl]-4-fluoro-2H-isoquinolin-1-one;sulfuric acid?
5-[[(2R)-2-cyclopropyl-1,4-diazepan-1-yl]sulfonyl]-4-fluoro-2H-isoquinolin-1-one;sulfuric acid has a molecular weight of 463.51 g/mol, XLogP of 0.78, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R)-2-cyclopropyl-1,4-diazepan-1-yl]sulfonyl]-4-fluoro-2H-isoquinolin-1-one;sulfuric acid is sourced from PubChem (CID 166728839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).