6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-2-methyl-3-oxo-1,2-benzoxazole-5-carbaldehyde

C15H17FN2O4 — CID 87368817

IUPAC6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-2-methyl-3-oxo-1,2-benzoxazole-5-carbaldehyde
SMILESC[C@@H]1CN(c2c(C=O)cc3c(=O)n(C)oc3c2F)C[C@H](C)O1
InChIInChI=1S/C15H17FN2O4/c1-8-5-18(6-9(2)21-8)13-10(7-19)4-11-14(12(13)16)22-17(3)15(11)20/h4,7-9H,5-6H2,1-3H3/t8-,9+
InChIKeyQFCWCKDICWPQLQ-DTORHVGOSA-N
MW308.31 g/mol
LogP1.70
Rot. Bonds2

About 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-2-methyl-3-oxo-1,2-benzoxazole-5-carbaldehyde

6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-2-methyl-3-oxo-1,2-benzoxazole-5-carbaldehyde (PubChem CID 87368817) has the molecular formula C15H17FN2O4 and a molecular weight of 308.31 g/mol. Its IUPAC name is 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-2-methyl-3-oxo-1,2-benzoxazole-5-carbaldehyde.

Molecular Properties

Compound Name6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-2-methyl-3-oxo-1,2-benzoxazole-5-carbaldehyde
PubChem CID87368817
Molecular FormulaC15H17FN2O4
Molecular Weight308.31 g/mol
Exact Mass308.12
IUPAC Name6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-2-methyl-3-oxo-1,2-benzoxazole-5-carbaldehyde
SMILESC[C@@H]1CN(c2c(C=O)cc3c(=O)n(C)oc3c2F)C[C@H](C)O1
InChIInChI=1S/C15H17FN2O4/c1-8-5-18(6-9(2)21-8)13-10(7-19)4-11-14(12(13)16)22-17(3)15(11)20/h4,7-9H,5-6H2,1-3H3/t8-,9+
InChIKeyQFCWCKDICWPQLQ-DTORHVGOSA-N
XLogP1.70
TPSA64.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-(triazol-2-yl)-1,2-benzoxazole-5-carbaldehyde
CID 91462461
6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[(5R)-5-methyl-2-oxo-1,3-thiazolidin-3-yl]-1,2-benzoxazole-5-carbaldehyde
CID 146499759
6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[(5S)-2-oxo-5-phenyl-1,3-thiazolidin-3-yl]-1-benzofuran-5-carbaldehyde
CID 156654739
6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[(1-methylpyrazol-4-yl)methylamino]-1,2-benzoxazole-5-carbaldehyde
CID 87369427
3-(4,4-difluoropiperidine-1-carbonyl)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-5-carbaldehyde
CID 87368803
3-[4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-formylphenyl]propanoic acid
CID 91525109
6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1H-imidazol-5-ylmethylamino)-1,2-benzoxazole-5-carbaldehyde
CID 87368695
2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-(1,3,4-thiadiazol-2-yl)benzaldehyde
CID 87772207
6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[4-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]-1,2-benzoxazole-5-carbaldehyde
CID 87398890
6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-2-methoxy-2-methyl-3H-1,2-benzoxazol-2-ium-5-carbaldehyde
CID 90755404
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(pyridine-2-carbonyl)benzaldehyde
CID 87369152
2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethynyl]benzaldehyde
CID 91334167

Frequently Asked Questions

What is the IUPAC name of 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-2-methyl-3-oxo-1,2-benzoxazole-5-carbaldehyde?
The IUPAC name of 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-2-methyl-3-oxo-1,2-benzoxazole-5-carbaldehyde (CID 87368817) is 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-2-methyl-3-oxo-1,2-benzoxazole-5-carbaldehyde.
What is the SMILES notation for 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-2-methyl-3-oxo-1,2-benzoxazole-5-carbaldehyde?
The canonical SMILES for 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-2-methyl-3-oxo-1,2-benzoxazole-5-carbaldehyde is C[C@@H]1CN(c2c(C=O)cc3c(=O)n(C)oc3c2F)C[C@H](C)O1.
What is the InChIKey of 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-2-methyl-3-oxo-1,2-benzoxazole-5-carbaldehyde?
The InChIKey is QFCWCKDICWPQLQ-DTORHVGOSA-N. The full InChI is InChI=1S/C15H17FN2O4/c1-8-5-18(6-9(2)21-8)13-10(7-19)4-11-14(12(13)16)22-17(3)15(11)20/h4,7-9H,5-6H2,1-3H3/t8-,9+.
What are the key properties of 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-2-methyl-3-oxo-1,2-benzoxazole-5-carbaldehyde?
6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-2-methyl-3-oxo-1,2-benzoxazole-5-carbaldehyde has a molecular weight of 308.31 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-2-methyl-3-oxo-1,2-benzoxazole-5-carbaldehyde is sourced from PubChem (CID 87368817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).