3-[[3-(azetidin-1-ylsulfanylamino)-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4H-1,3-benzoxazin-2-one

C23H20F2N4O3S — CID 169185402

IUPAC3-[[3-(azetidin-1-ylsulfanylamino)-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4H-1,3-benzoxazin-2-one
SMILESO=C1Oc2cc(Oc3ncccc3F)ccc2CN1Cc1cccc(NSN2CCC2)c1F
InChIInChI=1S/C23H20F2N4O3S/c24-18-5-2-9-26-22(18)31-17-8-7-15-13-28(23(30)32-20(15)12-17)14-16-4-1-6-19(21(16)25)27-33-29-10-3-11-29/h1-2,4-9,12,27H,3,10-11,13-14H2
InChIKeyUSGKZPANTHROBI-UHFFFAOYSA-N
MW470.50 g/mol
LogP5.35
Rot. Bonds7

About 3-[[3-(azetidin-1-ylsulfanylamino)-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4H-1,3-benzoxazin-2-one

3-[[3-(azetidin-1-ylsulfanylamino)-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4H-1,3-benzoxazin-2-one (PubChem CID 169185402) has the molecular formula C23H20F2N4O3S and a molecular weight of 470.50 g/mol. Its IUPAC name is 3-[[3-(azetidin-1-ylsulfanylamino)-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4H-1,3-benzoxazin-2-one.

Molecular Properties

Compound Name3-[[3-(azetidin-1-ylsulfanylamino)-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4H-1,3-benzoxazin-2-one
PubChem CID169185402
Molecular FormulaC23H20F2N4O3S
Molecular Weight470.50 g/mol
Exact Mass470.12
IUPAC Name3-[[3-(azetidin-1-ylsulfanylamino)-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4H-1,3-benzoxazin-2-one
SMILESO=C1Oc2cc(Oc3ncccc3F)ccc2CN1Cc1cccc(NSN2CCC2)c1F
InChIInChI=1S/C23H20F2N4O3S/c24-18-5-2-9-26-22(18)31-17-8-7-15-13-28(23(30)32-20(15)12-17)14-16-4-1-6-19(21(16)25)27-33-29-10-3-11-29/h1-2,4-9,12,27H,3,10-11,13-14H2
InChIKeyUSGKZPANTHROBI-UHFFFAOYSA-N
XLogP5.35
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.50
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(azetidin-1-ylsulfanylamino)-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4H-1,3-benzoxazin-2-one?
The IUPAC name of 3-[[3-(azetidin-1-ylsulfanylamino)-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4H-1,3-benzoxazin-2-one (CID 169185402) is 3-[[3-(azetidin-1-ylsulfanylamino)-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4H-1,3-benzoxazin-2-one.
What is the SMILES notation for 3-[[3-(azetidin-1-ylsulfanylamino)-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4H-1,3-benzoxazin-2-one?
The canonical SMILES for 3-[[3-(azetidin-1-ylsulfanylamino)-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4H-1,3-benzoxazin-2-one is O=C1Oc2cc(Oc3ncccc3F)ccc2CN1Cc1cccc(NSN2CCC2)c1F.
What is the InChIKey of 3-[[3-(azetidin-1-ylsulfanylamino)-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4H-1,3-benzoxazin-2-one?
The InChIKey is USGKZPANTHROBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O3S/c24-18-5-2-9-26-22(18)31-17-8-7-15-13-28(23(30)32-20(15)12-17)14-16-4-1-6-19(21(16)25)27-33-29-10-3-11-29/h1-2,4-9,12,27H,3,10-11,13-14H2.
What are the key properties of 3-[[3-(azetidin-1-ylsulfanylamino)-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4H-1,3-benzoxazin-2-one?
3-[[3-(azetidin-1-ylsulfanylamino)-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4H-1,3-benzoxazin-2-one has a molecular weight of 470.50 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(azetidin-1-ylsulfanylamino)-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4H-1,3-benzoxazin-2-one is sourced from PubChem (CID 169185402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).