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

C23H22FN3O4S — CID 69027379

IUPAC6-fluoro-1-[1-(3-methylquinolin-6-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCc1cnc2ccc(S(=O)(=O)N3CCC(N4C(=O)OCc5cc(F)ccc54)CC3)cc2c1
InChIInChI=1S/C23H22FN3O4S/c1-15-10-16-12-20(3-4-21(16)25-13-15)32(29,30)26-8-6-19(7-9-26)27-22-5-2-18(24)11-17(22)14-31-23(27)28/h2-5,10-13,19H,6-9,14H2,1H3
InChIKeyBDNHJQVTRWMIHQ-UHFFFAOYSA-N
MW455.51 g/mol
LogP3.99
Rot. Bonds3

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

6-fluoro-1-[1-(3-methylquinolin-6-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 69027379) has the molecular formula C23H22FN3O4S and a molecular weight of 455.51 g/mol. Its IUPAC name is 6-fluoro-1-[1-(3-methylquinolin-6-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-fluoro-1-[1-(3-methylquinolin-6-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID69027379
Molecular FormulaC23H22FN3O4S
Molecular Weight455.51 g/mol
Exact Mass455.13
IUPAC Name6-fluoro-1-[1-(3-methylquinolin-6-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCc1cnc2ccc(S(=O)(=O)N3CCC(N4C(=O)OCc5cc(F)ccc54)CC3)cc2c1
InChIInChI=1S/C23H22FN3O4S/c1-15-10-16-12-20(3-4-21(16)25-13-15)32(29,30)26-8-6-19(7-9-26)27-22-5-2-18(24)11-17(22)14-31-23(27)28/h2-5,10-13,19H,6-9,14H2,1H3
InChIKeyBDNHJQVTRWMIHQ-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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-[1-(3-methylquinolin-6-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 6-fluoro-1-[1-(3-methylquinolin-6-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 69027379) is 6-fluoro-1-[1-(3-methylquinolin-6-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-fluoro-1-[1-(3-methylquinolin-6-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 6-fluoro-1-[1-(3-methylquinolin-6-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is Cc1cnc2ccc(S(=O)(=O)N3CCC(N4C(=O)OCc5cc(F)ccc54)CC3)cc2c1.
What is the InChIKey of 6-fluoro-1-[1-(3-methylquinolin-6-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is BDNHJQVTRWMIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O4S/c1-15-10-16-12-20(3-4-21(16)25-13-15)32(29,30)26-8-6-19(7-9-26)27-22-5-2-18(24)11-17(22)14-31-23(27)28/h2-5,10-13,19H,6-9,14H2,1H3.
What are the key properties of 6-fluoro-1-[1-(3-methylquinolin-6-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
6-fluoro-1-[1-(3-methylquinolin-6-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-6-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 69027379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).