5-(1,4-diazepan-1-ylsulfonyl)-4-fluoro-2H-isoquinolin-1-one

C14H16FN3O3S — CID 70195371

IUPAC5-(1,4-diazepan-1-ylsulfonyl)-4-fluoro-2H-isoquinolin-1-one
SMILESO=c1[nH]cc(F)c2c(S(=O)(=O)N3CCCNCC3)cccc12
InChIInChI=1S/C14H16FN3O3S/c15-11-9-17-14(19)10-3-1-4-12(13(10)11)22(20,21)18-7-2-5-16-6-8-18/h1,3-4,9,16H,2,5-8H2,(H,17,19)
InChIKeyGCYHAAMZNUKYFG-UHFFFAOYSA-N
MW325.37 g/mol
LogP0.65
Rot. Bonds2

About 5-(1,4-diazepan-1-ylsulfonyl)-4-fluoro-2H-isoquinolin-1-one

5-(1,4-diazepan-1-ylsulfonyl)-4-fluoro-2H-isoquinolin-1-one (PubChem CID 70195371) has the molecular formula C14H16FN3O3S and a molecular weight of 325.37 g/mol. Its IUPAC name is 5-(1,4-diazepan-1-ylsulfonyl)-4-fluoro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-(1,4-diazepan-1-ylsulfonyl)-4-fluoro-2H-isoquinolin-1-one
PubChem CID70195371
Molecular FormulaC14H16FN3O3S
Molecular Weight325.37 g/mol
Exact Mass325.09
IUPAC Name5-(1,4-diazepan-1-ylsulfonyl)-4-fluoro-2H-isoquinolin-1-one
SMILESO=c1[nH]cc(F)c2c(S(=O)(=O)N3CCCNCC3)cccc12
InChIInChI=1S/C14H16FN3O3S/c15-11-9-17-14(19)10-3-1-4-12(13(10)11)22(20,21)18-7-2-5-16-6-8-18/h1,3-4,9,16H,2,5-8H2,(H,17,19)
InChIKeyGCYHAAMZNUKYFG-UHFFFAOYSA-N
XLogP0.65
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(2R)-2-cyclopropyl-1,4-diazepan-1-yl]sulfonyl]-4-fluoro-2H-isoquinolin-1-one;sulfuric acid
CID 166728839
4-fluoro-5-[3-(methylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one
CID 67243195
3-(1,4-diazepan-1-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridine
CID 61171970
5-(1,4-diazepan-1-ylsulfonyl)-2,4-dimethylisoquinolin-1-one;hydrochloride
CID 24757491
1-(2,3-dichlorophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963200
5-(1,4-diazepan-1-ylsulfonyl)-N,N-dimethylnaphthalen-1-amine
CID 14098042
5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-4-methyl-2H-isoquinolin-1-one
CID 22121972
5-(1,4-diazepan-1-ylsulfonyl)quinoline;hydrochloride
CID 119963237
1-(2-bromophenyl)sulfonyl-1,4-diazepane
CID 28973443
4-methyl-5-[(7-methyl-1,4-diazepan-1-yl)sulfonyl]-2H-isoquinolin-1-one
CID 22121900
1-naphthalen-1-ylsulfonylpiperazine
CID 42626101
5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-4-ol
CID 101349747

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-diazepan-1-ylsulfonyl)-4-fluoro-2H-isoquinolin-1-one?
The IUPAC name of 5-(1,4-diazepan-1-ylsulfonyl)-4-fluoro-2H-isoquinolin-1-one (CID 70195371) is 5-(1,4-diazepan-1-ylsulfonyl)-4-fluoro-2H-isoquinolin-1-one.
What is the SMILES notation for 5-(1,4-diazepan-1-ylsulfonyl)-4-fluoro-2H-isoquinolin-1-one?
The canonical SMILES for 5-(1,4-diazepan-1-ylsulfonyl)-4-fluoro-2H-isoquinolin-1-one is O=c1[nH]cc(F)c2c(S(=O)(=O)N3CCCNCC3)cccc12.
What is the InChIKey of 5-(1,4-diazepan-1-ylsulfonyl)-4-fluoro-2H-isoquinolin-1-one?
The InChIKey is GCYHAAMZNUKYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O3S/c15-11-9-17-14(19)10-3-1-4-12(13(10)11)22(20,21)18-7-2-5-16-6-8-18/h1,3-4,9,16H,2,5-8H2,(H,17,19).
What are the key properties of 5-(1,4-diazepan-1-ylsulfonyl)-4-fluoro-2H-isoquinolin-1-one?
5-(1,4-diazepan-1-ylsulfonyl)-4-fluoro-2H-isoquinolin-1-one has a molecular weight of 325.37 g/mol, XLogP of 0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-diazepan-1-ylsulfonyl)-4-fluoro-2H-isoquinolin-1-one is sourced from PubChem (CID 70195371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).