6-fluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

C23H22FN3O4S — CID 68528491

IUPAC6-fluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCc1cnc2c(S(=O)(=O)N3CCC(N4C(=O)OCc5cc(F)ccc54)CC3)cccc2c1
InChIInChI=1S/C23H22FN3O4S/c1-15-11-16-3-2-4-21(22(16)25-13-15)32(29,30)26-9-7-19(8-10-26)27-20-6-5-18(24)12-17(20)14-31-23(27)28/h2-6,11-13,19H,7-10,14H2,1H3
InChIKeyCAONIRSDKDLFQS-UHFFFAOYSA-N
MW455.51 g/mol
LogP3.99
Rot. Bonds3

About 6-fluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

6-fluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 68528491) has the molecular formula C23H22FN3O4S and a molecular weight of 455.51 g/mol. Its IUPAC name is 6-fluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-fluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID68528491
Molecular FormulaC23H22FN3O4S
Molecular Weight455.51 g/mol
Exact Mass455.13
IUPAC Name6-fluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCc1cnc2c(S(=O)(=O)N3CCC(N4C(=O)OCc5cc(F)ccc54)CC3)cccc2c1
InChIInChI=1S/C23H22FN3O4S/c1-15-11-16-3-2-4-21(22(16)25-13-15)32(29,30)26-9-7-19(8-10-26)27-20-6-5-18(24)12-17(20)14-31-23(27)28/h2-6,11-13,19H,7-10,14H2,1H3
InChIKeyCAONIRSDKDLFQS-UHFFFAOYSA-N
XLogP3.99
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-fluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-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
8-[4-[2-[Phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]sulfonylquinoline
CID 46102556
5-fluoro-N-[(1S)-1-phenylpropyl]-2-(quinolin-8-ylsulfonylamino)benzenecarboximidate
CID 53316383
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-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
6,7-difluoro-1-(1-quinolin-6-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
CID 69028346

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 6-fluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 68528491) is 6-fluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-fluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 6-fluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is Cc1cnc2c(S(=O)(=O)N3CCC(N4C(=O)OCc5cc(F)ccc54)CC3)cccc2c1.
What is the InChIKey of 6-fluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is CAONIRSDKDLFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O4S/c1-15-11-16-3-2-4-21(22(16)25-13-15)32(29,30)26-9-7-19(8-10-26)27-20-6-5-18(24)12-17(20)14-31-23(27)28/h2-6,11-13,19H,7-10,14H2,1H3.
What are the key properties of 6-fluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
6-fluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 455.51 g/mol, XLogP of 3.99, 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-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 68528491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).