6,7-difluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

C23H21F2N3O4S — CID 68527251

IUPAC6,7-difluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCc1cnc2c(S(=O)(=O)N3CCC(N4C(=O)OCc5cc(F)c(F)cc54)CC3)cccc2c1
InChIInChI=1S/C23H21F2N3O4S/c1-14-9-15-3-2-4-21(22(15)26-12-14)33(30,31)27-7-5-17(6-8-27)28-20-11-19(25)18(24)10-16(20)13-32-23(28)29/h2-4,9-12,17H,5-8,13H2,1H3
InChIKeyWADTYURFSULKKS-UHFFFAOYSA-N
MW473.50 g/mol
LogP4.13
Rot. Bonds3

About 6,7-difluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

6,7-difluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 68527251) has the molecular formula C23H21F2N3O4S and a molecular weight of 473.50 g/mol. Its IUPAC name is 6,7-difluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6,7-difluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID68527251
Molecular FormulaC23H21F2N3O4S
Molecular Weight473.50 g/mol
Exact Mass473.12
IUPAC Name6,7-difluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCc1cnc2c(S(=O)(=O)N3CCC(N4C(=O)OCc5cc(F)c(F)cc54)CC3)cccc2c1
InChIInChI=1S/C23H21F2N3O4S/c1-14-9-15-3-2-4-21(22(15)26-12-14)33(30,31)27-7-5-17(6-8-27)28-20-11-19(25)18(24)10-16(20)13-32-23(28)29/h2-4,9-12,17H,5-8,13H2,1H3
InChIKeyWADTYURFSULKKS-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

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Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 6,7-difluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 68527251) is 6,7-difluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 6,7-difluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 6,7-difluoro-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)c(F)cc54)CC3)cccc2c1.
What is the InChIKey of 6,7-difluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is WADTYURFSULKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O4S/c1-14-9-15-3-2-4-21(22(15)26-12-14)33(30,31)27-7-5-17(6-8-27)28-20-11-19(25)18(24)10-16(20)13-32-23(28)29/h2-4,9-12,17H,5-8,13H2,1H3.
What are the key properties of 6,7-difluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
6,7-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 6,7-difluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 68527251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).