6,7-difluoro-1-(1-quinolin-6-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one

C22H19F2N3O4S — CID 69028346

IUPAC6,7-difluoro-1-(1-quinolin-6-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2cc(F)c(F)cc2N1C1CCN(S(=O)(=O)c2ccc3ncccc3c2)CC1
InChIInChI=1S/C22H19F2N3O4S/c23-18-11-15-13-31-22(28)27(21(15)12-19(18)24)16-5-8-26(9-6-16)32(29,30)17-3-4-20-14(10-17)2-1-7-25-20/h1-4,7,10-12,16H,5-6,8-9,13H2
InChIKeyWJVLYZGELVPGRQ-UHFFFAOYSA-N
MW459.47 g/mol
LogP3.82
Rot. Bonds3

About 6,7-difluoro-1-(1-quinolin-6-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one

6,7-difluoro-1-(1-quinolin-6-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one (PubChem CID 69028346) has the molecular formula C22H19F2N3O4S and a molecular weight of 459.47 g/mol. Its IUPAC name is 6,7-difluoro-1-(1-quinolin-6-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6,7-difluoro-1-(1-quinolin-6-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
PubChem CID69028346
Molecular FormulaC22H19F2N3O4S
Molecular Weight459.47 g/mol
Exact Mass459.11
IUPAC Name6,7-difluoro-1-(1-quinolin-6-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2cc(F)c(F)cc2N1C1CCN(S(=O)(=O)c2ccc3ncccc3c2)CC1
InChIInChI=1S/C22H19F2N3O4S/c23-18-11-15-13-31-22(28)27(21(15)12-19(18)24)16-5-8-26(9-6-16)32(29,30)17-3-4-20-14(10-17)2-1-7-25-20/h1-4,7,10-12,16H,5-6,8-9,13H2
InChIKeyWJVLYZGELVPGRQ-UHFFFAOYSA-N
XLogP3.82
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6,7-difluoro-1-(1-quinolin-6-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 N-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate
CID 118186255
US10745364, Example 74A
CID 140747585
Benzyl 2-benzyl-4-[quinolin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
CID 54048241
(2R*,4S*)-2-benzyl-1-(benzyloxycarbonyl)-N-(4-quinolylmethyl)-N-trifluoroacetyl-4-piperidinamine
CID 57325230
N-[bis(4-fluorophenyl)methoxy]-1-quinolin-8-ylsulfonylpiperidin-4-imine
CID 57992679
6,7-difluoro-1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
CID 68526298
6-fluoro-1-(1-isoquinolin-5-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
CID 68527209
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

Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-1-(1-quinolin-6-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one?
The IUPAC name of 6,7-difluoro-1-(1-quinolin-6-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one (CID 69028346) is 6,7-difluoro-1-(1-quinolin-6-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 6,7-difluoro-1-(1-quinolin-6-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 6,7-difluoro-1-(1-quinolin-6-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one is O=C1OCc2cc(F)c(F)cc2N1C1CCN(S(=O)(=O)c2ccc3ncccc3c2)CC1.
What is the InChIKey of 6,7-difluoro-1-(1-quinolin-6-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one?
The InChIKey is WJVLYZGELVPGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O4S/c23-18-11-15-13-31-22(28)27(21(15)12-19(18)24)16-5-8-26(9-6-16)32(29,30)17-3-4-20-14(10-17)2-1-7-25-20/h1-4,7,10-12,16H,5-6,8-9,13H2.
What are the key properties of 6,7-difluoro-1-(1-quinolin-6-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one?
6,7-difluoro-1-(1-quinolin-6-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one has a molecular weight of 459.47 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-1-(1-quinolin-6-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 69028346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).