6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-(triazol-2-yl)-1,2-benzoxazole-5-carbaldehyde

C16H16FN5O3 — CID 91462461

IUPAC6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-(triazol-2-yl)-1,2-benzoxazole-5-carbaldehyde
SMILESCC1CN(c2c(C=O)cc3c(-n4nccn4)noc3c2F)CC(C)O1
InChIInChI=1S/C16H16FN5O3/c1-9-6-21(7-10(2)24-9)14-11(8-23)5-12-15(13(14)17)25-20-16(12)22-18-3-4-19-22/h3-5,8-10H,6-7H2,1-2H3
InChIKeyULHMESFLWDAGGK-UHFFFAOYSA-N
MW345.33 g/mol
LogP1.97
Rot. Bonds3

About 6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-(triazol-2-yl)-1,2-benzoxazole-5-carbaldehyde

6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-(triazol-2-yl)-1,2-benzoxazole-5-carbaldehyde (PubChem CID 91462461) has the molecular formula C16H16FN5O3 and a molecular weight of 345.33 g/mol. Its IUPAC name is 6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-(triazol-2-yl)-1,2-benzoxazole-5-carbaldehyde.

Molecular Properties

Compound Name6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-(triazol-2-yl)-1,2-benzoxazole-5-carbaldehyde
PubChem CID91462461
Molecular FormulaC16H16FN5O3
Molecular Weight345.33 g/mol
Exact Mass345.12
IUPAC Name6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-(triazol-2-yl)-1,2-benzoxazole-5-carbaldehyde
SMILESCC1CN(c2c(C=O)cc3c(-n4nccn4)noc3c2F)CC(C)O1
InChIInChI=1S/C16H16FN5O3/c1-9-6-21(7-10(2)24-9)14-11(8-23)5-12-15(13(14)17)25-20-16(12)22-18-3-4-19-22/h3-5,8-10H,6-7H2,1-2H3
InChIKeyULHMESFLWDAGGK-UHFFFAOYSA-N
XLogP1.97
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-(triazol-2-yl)-1,2-benzoxazole-5-carbaldehyde?
The IUPAC name of 6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-(triazol-2-yl)-1,2-benzoxazole-5-carbaldehyde (CID 91462461) is 6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-(triazol-2-yl)-1,2-benzoxazole-5-carbaldehyde.
What is the SMILES notation for 6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-(triazol-2-yl)-1,2-benzoxazole-5-carbaldehyde?
The canonical SMILES for 6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-(triazol-2-yl)-1,2-benzoxazole-5-carbaldehyde is CC1CN(c2c(C=O)cc3c(-n4nccn4)noc3c2F)CC(C)O1.
What is the InChIKey of 6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-(triazol-2-yl)-1,2-benzoxazole-5-carbaldehyde?
The InChIKey is ULHMESFLWDAGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O3/c1-9-6-21(7-10(2)24-9)14-11(8-23)5-12-15(13(14)17)25-20-16(12)22-18-3-4-19-22/h3-5,8-10H,6-7H2,1-2H3.
What are the key properties of 6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-(triazol-2-yl)-1,2-benzoxazole-5-carbaldehyde?
6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-(triazol-2-yl)-1,2-benzoxazole-5-carbaldehyde has a molecular weight of 345.33 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-(triazol-2-yl)-1,2-benzoxazole-5-carbaldehyde is sourced from PubChem (CID 91462461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).