6-fluoro-1-(1-isoquinolin-5-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one

C22H20FN3O4S — CID 68527209

IUPAC6-fluoro-1-(1-isoquinolin-5-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2cc(F)ccc2N1C1CCN(S(=O)(=O)c2cccc3cnccc23)CC1
InChIInChI=1S/C22H20FN3O4S/c23-17-4-5-20-16(12-17)14-30-22(27)26(20)18-7-10-25(11-8-18)31(28,29)21-3-1-2-15-13-24-9-6-19(15)21/h1-6,9,12-13,18H,7-8,10-11,14H2
InChIKeyALQDQVIELHHFNB-UHFFFAOYSA-N
MW441.48 g/mol
LogP3.68
Rot. Bonds3

About 6-fluoro-1-(1-isoquinolin-5-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one

6-fluoro-1-(1-isoquinolin-5-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one (PubChem CID 68527209) has the molecular formula C22H20FN3O4S and a molecular weight of 441.48 g/mol. Its IUPAC name is 6-fluoro-1-(1-isoquinolin-5-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-fluoro-1-(1-isoquinolin-5-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
PubChem CID68527209
Molecular FormulaC22H20FN3O4S
Molecular Weight441.48 g/mol
Exact Mass441.12
IUPAC Name6-fluoro-1-(1-isoquinolin-5-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2cc(F)ccc2N1C1CCN(S(=O)(=O)c2cccc3cnccc23)CC1
InChIInChI=1S/C22H20FN3O4S/c23-17-4-5-20-16(12-17)14-30-22(27)26(20)18-7-10-25(11-8-18)31(28,29)21-3-1-2-15-13-24-9-6-19(15)21/h1-6,9,12-13,18H,7-8,10-11,14H2
InChIKeyALQDQVIELHHFNB-UHFFFAOYSA-N
XLogP3.68
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-fluoro-1-(1-isoquinolin-5-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one with MolForge

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Related Compounds

8-Methyl-1-[1-(quinoline-8-sulfonyl)-piperidin-4-yl]-1,4-dihydro-benzo[d][1,3]oxazin-2-one
CID 11270546
1-[1-(Quinoline-8-sulfonyl)-piperidin-4-yl]-1,4-dihydro-benzo[d][1,3]oxazin-2-one
CID 11384694
Benzyl 4-(5-isoquinolylsulfonyl)piperazine-1-carboxylate
CID 134108755
Benzyl 4-(4-fluoroisoquinolin-5-yl)sulfonyl-5-methyl-1,4-diazepane-1-carboxylate
CID 17808884
Benzyl 4-(4-fluoro-2-oxidoisoquinolin-2-ium-5-yl)sulfonyl-1,4-diazepane-1-carboxylate
CID 17808888
ethyl N-(4-fluorophenyl)-N-[3-[4-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]piperidin-1-yl]propyl]carbamate
CID 19764613
6,7-difluoro-1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
CID 68526298
6,7-difluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68527251
6-fluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68528491
6-fluoro-1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
CID 68530921
Benzyl 4-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpiperidine-1-carboxylate
CID 68877708
6-fluoro-1-[1-(3-methylquinolin-6-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 69027379

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-(1-isoquinolin-5-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one?
The IUPAC name of 6-fluoro-1-(1-isoquinolin-5-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one (CID 68527209) is 6-fluoro-1-(1-isoquinolin-5-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-fluoro-1-(1-isoquinolin-5-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 6-fluoro-1-(1-isoquinolin-5-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one is O=C1OCc2cc(F)ccc2N1C1CCN(S(=O)(=O)c2cccc3cnccc23)CC1.
What is the InChIKey of 6-fluoro-1-(1-isoquinolin-5-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one?
The InChIKey is ALQDQVIELHHFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O4S/c23-17-4-5-20-16(12-17)14-30-22(27)26(20)18-7-10-25(11-8-18)31(28,29)21-3-1-2-15-13-24-9-6-19(15)21/h1-6,9,12-13,18H,7-8,10-11,14H2.
What are the key properties of 6-fluoro-1-(1-isoquinolin-5-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one?
6-fluoro-1-(1-isoquinolin-5-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one has a molecular weight of 441.48 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-(1-isoquinolin-5-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 68527209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).