5-[3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]pyridine-2-carbonitrile

C17H13N3O4 — CID 78128507

IUPAC5-[3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)OCC2C(CO)OC(=O)N32)cn1
InChIInChI=1S/C17H13N3O4/c18-6-12-3-1-11(7-19-12)10-2-4-13-15(5-10)23-9-14-16(8-21)24-17(22)20(13)14/h1-5,7,14,16,21H,8-9H2
InChIKeyRROHMTKNZJPZSQ-UHFFFAOYSA-N
MW323.31 g/mol
LogP1.70
Rot. Bonds2

About 5-[3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]pyridine-2-carbonitrile

5-[3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]pyridine-2-carbonitrile (PubChem CID 78128507) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is 5-[3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]pyridine-2-carbonitrile
PubChem CID78128507
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC Name5-[3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)OCC2C(CO)OC(=O)N32)cn1
InChIInChI=1S/C17H13N3O4/c18-6-12-3-1-11(7-19-12)10-2-4-13-15(5-10)23-9-14-16(8-21)24-17(22)20(13)14/h1-5,7,14,16,21H,8-9H2
InChIKeyRROHMTKNZJPZSQ-UHFFFAOYSA-N
XLogP1.70
TPSA95.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]pyridine-2-carbonitrile?
The IUPAC name of 5-[3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]pyridine-2-carbonitrile (CID 78128507) is 5-[3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]pyridine-2-carbonitrile is N#Cc1ccc(-c2ccc3c(c2)OCC2C(CO)OC(=O)N32)cn1.
What is the InChIKey of 5-[3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]pyridine-2-carbonitrile?
The InChIKey is RROHMTKNZJPZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4/c18-6-12-3-1-11(7-19-12)10-2-4-13-15(5-10)23-9-14-16(8-21)24-17(22)20(13)14/h1-5,7,14,16,21H,8-9H2.
What are the key properties of 5-[3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]pyridine-2-carbonitrile?
5-[3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]pyridine-2-carbonitrile has a molecular weight of 323.31 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 78128507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).