7,8-difluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

C23H21F2N3O4S — CID 69087924

IUPAC7,8-difluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCc1cnc2c(S(=O)(=O)N3CCC(N4C(=O)OCc5ccc(F)c(F)c54)CC3)cccc2c1
InChIInChI=1S/C23H21F2N3O4S/c1-14-11-15-3-2-4-19(21(15)26-12-14)33(30,31)27-9-7-17(8-10-27)28-22-16(13-32-23(28)29)5-6-18(24)20(22)25/h2-6,11-12,17H,7-10,13H2,1H3
InChIKeyUNDCEDFNTGLGID-UHFFFAOYSA-N
MW473.50 g/mol
LogP4.13
Rot. Bonds3

About 7,8-difluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

7,8-difluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 69087924) has the molecular formula C23H21F2N3O4S and a molecular weight of 473.50 g/mol. Its IUPAC name is 7,8-difluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name7,8-difluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID69087924
Molecular FormulaC23H21F2N3O4S
Molecular Weight473.50 g/mol
Exact Mass473.12
IUPAC Name7,8-difluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCc1cnc2c(S(=O)(=O)N3CCC(N4C(=O)OCc5ccc(F)c(F)c54)CC3)cccc2c1
InChIInChI=1S/C23H21F2N3O4S/c1-14-11-15-3-2-4-19(21(15)26-12-14)33(30,31)27-9-7-17(8-10-27)28-22-16(13-32-23(28)29)5-6-18(24)20(22)25/h2-6,11-12,17H,7-10,13H2,1H3
InChIKeyUNDCEDFNTGLGID-UHFFFAOYSA-N
XLogP4.13
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7,8-difluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one with MolForge

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Related Compounds

6,7-difluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68527251
6-chloro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68531643
1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68530885
1-[1-(5-chloro-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 58792763
1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 58792736
8-methyl-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792704
6,7-difluoro-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
CID 68527661
1-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 142998713
1-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one
CID 68531131
1-[1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 58792880
1-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 58792706
3-methyl-8-(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylquinoline;hydrochloride
CID 120714217

Frequently Asked Questions

What is the IUPAC name of 7,8-difluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 7,8-difluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 69087924) is 7,8-difluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 7,8-difluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 7,8-difluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is Cc1cnc2c(S(=O)(=O)N3CCC(N4C(=O)OCc5ccc(F)c(F)c54)CC3)cccc2c1.
What is the InChIKey of 7,8-difluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is UNDCEDFNTGLGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O4S/c1-14-11-15-3-2-4-19(21(15)26-12-14)33(30,31)27-9-7-17(8-10-27)28-22-16(13-32-23(28)29)5-6-18(24)20(22)25/h2-6,11-12,17H,7-10,13H2,1H3.
What are the key properties of 7,8-difluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
7,8-difluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 473.50 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-difluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 69087924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).