1,4-dihydro-2,3-benzoxazin-3-yl-[1-[(3R,4S)-4-hydroxyoxolan-3-yl]triazol-4-yl]methanone

C15H16N4O4 — CID 154762402

IUPAC1,4-dihydro-2,3-benzoxazin-3-yl-[1-[(3R,4S)-4-hydroxyoxolan-3-yl]triazol-4-yl]methanone
SMILESO=C(c1cn([C@@H]2COC[C@H]2O)nn1)N1Cc2ccccc2CO1
InChIInChI=1S/C15H16N4O4/c20-14-9-22-8-13(14)18-6-12(16-17-18)15(21)19-5-10-3-1-2-4-11(10)7-23-19/h1-4,6,13-14,20H,5,7-9H2/t13-,14-/m1/s1
InChIKeyPSJCADGKSWCKMH-ZIAGYGMSSA-N
MW316.32 g/mol
LogP0.30
Rot. Bonds2

About 1,4-dihydro-2,3-benzoxazin-3-yl-[1-[(3R,4S)-4-hydroxyoxolan-3-yl]triazol-4-yl]methanone

1,4-dihydro-2,3-benzoxazin-3-yl-[1-[(3R,4S)-4-hydroxyoxolan-3-yl]triazol-4-yl]methanone (PubChem CID 154762402) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is 1,4-dihydro-2,3-benzoxazin-3-yl-[1-[(3R,4S)-4-hydroxyoxolan-3-yl]triazol-4-yl]methanone.

Molecular Properties

Compound Name1,4-dihydro-2,3-benzoxazin-3-yl-[1-[(3R,4S)-4-hydroxyoxolan-3-yl]triazol-4-yl]methanone
PubChem CID154762402
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC Name1,4-dihydro-2,3-benzoxazin-3-yl-[1-[(3R,4S)-4-hydroxyoxolan-3-yl]triazol-4-yl]methanone
SMILESO=C(c1cn([C@@H]2COC[C@H]2O)nn1)N1Cc2ccccc2CO1
InChIInChI=1S/C15H16N4O4/c20-14-9-22-8-13(14)18-6-12(16-17-18)15(21)19-5-10-3-1-2-4-11(10)7-23-19/h1-4,6,13-14,20H,5,7-9H2/t13-,14-/m1/s1
InChIKeyPSJCADGKSWCKMH-ZIAGYGMSSA-N
XLogP0.30
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,4-dihydro-2,3-benzoxazin-3-yl-[1-[(3R,4S)-4-hydroxyoxolan-3-yl]triazol-4-yl]methanone?
The IUPAC name of 1,4-dihydro-2,3-benzoxazin-3-yl-[1-[(3R,4S)-4-hydroxyoxolan-3-yl]triazol-4-yl]methanone (CID 154762402) is 1,4-dihydro-2,3-benzoxazin-3-yl-[1-[(3R,4S)-4-hydroxyoxolan-3-yl]triazol-4-yl]methanone.
What is the SMILES notation for 1,4-dihydro-2,3-benzoxazin-3-yl-[1-[(3R,4S)-4-hydroxyoxolan-3-yl]triazol-4-yl]methanone?
The canonical SMILES for 1,4-dihydro-2,3-benzoxazin-3-yl-[1-[(3R,4S)-4-hydroxyoxolan-3-yl]triazol-4-yl]methanone is O=C(c1cn([C@@H]2COC[C@H]2O)nn1)N1Cc2ccccc2CO1.
What is the InChIKey of 1,4-dihydro-2,3-benzoxazin-3-yl-[1-[(3R,4S)-4-hydroxyoxolan-3-yl]triazol-4-yl]methanone?
The InChIKey is PSJCADGKSWCKMH-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H16N4O4/c20-14-9-22-8-13(14)18-6-12(16-17-18)15(21)19-5-10-3-1-2-4-11(10)7-23-19/h1-4,6,13-14,20H,5,7-9H2/t13-,14-/m1/s1.
What are the key properties of 1,4-dihydro-2,3-benzoxazin-3-yl-[1-[(3R,4S)-4-hydroxyoxolan-3-yl]triazol-4-yl]methanone?
1,4-dihydro-2,3-benzoxazin-3-yl-[1-[(3R,4S)-4-hydroxyoxolan-3-yl]triazol-4-yl]methanone has a molecular weight of 316.32 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydro-2,3-benzoxazin-3-yl-[1-[(3R,4S)-4-hydroxyoxolan-3-yl]triazol-4-yl]methanone is sourced from PubChem (CID 154762402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).