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

C22H20FN3O4S — CID 68530921

IUPAC6-fluoro-1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2cc(F)ccc2N1C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1
InChIInChI=1S/C22H20FN3O4S/c23-17-6-7-19-16(13-17)14-30-22(27)26(19)18-8-11-25(12-9-18)31(28,29)20-5-1-3-15-4-2-10-24-21(15)20/h1-7,10,13,18H,8-9,11-12,14H2
InChIKeyVCBBUZFRZKNXAX-UHFFFAOYSA-N
MW441.48 g/mol
LogP3.68
Rot. Bonds3

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

6-fluoro-1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one (PubChem CID 68530921) has the molecular formula C22H20FN3O4S and a molecular weight of 441.48 g/mol. Its IUPAC name is 6-fluoro-1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-fluoro-1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
PubChem CID68530921
Molecular FormulaC22H20FN3O4S
Molecular Weight441.48 g/mol
Exact Mass441.12
IUPAC Name6-fluoro-1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2cc(F)ccc2N1C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1
InChIInChI=1S/C22H20FN3O4S/c23-17-6-7-19-16(13-17)14-30-22(27)26(19)18-8-11-25(12-9-18)31(28,29)20-5-1-3-15-4-2-10-24-21(15)20/h1-7,10,13,18H,8-9,11-12,14H2
InChIKeyVCBBUZFRZKNXAX-UHFFFAOYSA-N
XLogP3.68
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one?
The IUPAC name of 6-fluoro-1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one (CID 68530921) is 6-fluoro-1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-fluoro-1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 6-fluoro-1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one is O=C1OCc2cc(F)ccc2N1C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1.
What is the InChIKey of 6-fluoro-1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one?
The InChIKey is VCBBUZFRZKNXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O4S/c23-17-6-7-19-16(13-17)14-30-22(27)26(19)18-8-11-25(12-9-18)31(28,29)20-5-1-3-15-4-2-10-24-21(15)20/h1-7,10,13,18H,8-9,11-12,14H2.
What are the key properties of 6-fluoro-1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one?
6-fluoro-1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one has a molecular weight of 441.48 g/mol, XLogP of 3.68, 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-quinolin-8-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 68530921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).