6,7-difluoro-1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one

C22H19F2N3O4S — CID 68526298

IUPAC6,7-difluoro-1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2cc(F)c(F)cc2N1C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1
InChIInChI=1S/C22H19F2N3O4S/c23-17-11-15-13-31-22(28)27(19(15)12-18(17)24)16-6-9-26(10-7-16)32(29,30)20-5-1-3-14-4-2-8-25-21(14)20/h1-5,8,11-12,16H,6-7,9-10,13H2
InChIKeyYEPPYYPQOYCUHA-UHFFFAOYSA-N
MW459.47 g/mol
LogP3.82
Rot. Bonds3

About 6,7-difluoro-1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one

6,7-difluoro-1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one (PubChem CID 68526298) has the molecular formula C22H19F2N3O4S and a molecular weight of 459.47 g/mol. Its IUPAC name is 6,7-difluoro-1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6,7-difluoro-1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
PubChem CID68526298
Molecular FormulaC22H19F2N3O4S
Molecular Weight459.47 g/mol
Exact Mass459.11
IUPAC Name6,7-difluoro-1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2cc(F)c(F)cc2N1C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1
InChIInChI=1S/C22H19F2N3O4S/c23-17-11-15-13-31-22(28)27(19(15)12-18(17)24)16-6-9-26(10-7-16)32(29,30)20-5-1-3-14-4-2-8-25-21(14)20/h1-5,8,11-12,16H,6-7,9-10,13H2
InChIKeyYEPPYYPQOYCUHA-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-8-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one?
The IUPAC name of 6,7-difluoro-1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one (CID 68526298) is 6,7-difluoro-1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 6,7-difluoro-1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 6,7-difluoro-1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one is O=C1OCc2cc(F)c(F)cc2N1C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1.
What is the InChIKey of 6,7-difluoro-1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one?
The InChIKey is YEPPYYPQOYCUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O4S/c23-17-11-15-13-31-22(28)27(19(15)12-18(17)24)16-6-9-26(10-7-16)32(29,30)20-5-1-3-14-4-2-8-25-21(14)20/h1-5,8,11-12,16H,6-7,9-10,13H2.
What are the key properties of 6,7-difluoro-1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one?
6,7-difluoro-1-(1-quinolin-8-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-8-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 68526298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).