[(3R)-7-fluoro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide

C18H16FN3O6S — CID 135567451

IUPAC[(3R)-7-fluoro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide
SMILESNS(=O)(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C18H16FN3O6S/c19-11-2-3-14-16(6-11)27-7-12(9-29(20,25)26)22(14)18(24)10-1-4-15-13(5-10)21-17(23)8-28-15/h1-6,12H,7-9H2,(H,21,23)(H2,20,25,26)/t12-/m1/s1
InChIKeyFDWPXNLUFQNWMH-GFCCVEGCSA-N
MW421.41 g/mol
LogP0.85
Rot. Bonds3

About [(3R)-7-fluoro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide

[(3R)-7-fluoro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide (PubChem CID 135567451) has the molecular formula C18H16FN3O6S and a molecular weight of 421.41 g/mol. Its IUPAC name is [(3R)-7-fluoro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name[(3R)-7-fluoro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide
PubChem CID135567451
Molecular FormulaC18H16FN3O6S
Molecular Weight421.41 g/mol
Exact Mass421.07
IUPAC Name[(3R)-7-fluoro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide
SMILESNS(=O)(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C18H16FN3O6S/c19-11-2-3-14-16(6-11)27-7-12(9-29(20,25)26)22(14)18(24)10-1-4-15-13(5-10)21-17(23)8-28-15/h1-6,12H,7-9H2,(H,21,23)(H2,20,25,26)/t12-/m1/s1
InChIKeyFDWPXNLUFQNWMH-GFCCVEGCSA-N
XLogP0.85
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R)-7-fluoro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide?
The IUPAC name of [(3R)-7-fluoro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide (CID 135567451) is [(3R)-7-fluoro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide.
What is the SMILES notation for [(3R)-7-fluoro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide?
The canonical SMILES for [(3R)-7-fluoro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide is NS(=O)(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of [(3R)-7-fluoro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide?
The InChIKey is FDWPXNLUFQNWMH-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H16FN3O6S/c19-11-2-3-14-16(6-11)27-7-12(9-29(20,25)26)22(14)18(24)10-1-4-15-13(5-10)21-17(23)8-28-15/h1-6,12H,7-9H2,(H,21,23)(H2,20,25,26)/t12-/m1/s1.
What are the key properties of [(3R)-7-fluoro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide?
[(3R)-7-fluoro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide has a molecular weight of 421.41 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-7-fluoro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide is sourced from PubChem (CID 135567451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).