6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-2-methoxy-2-methyl-3H-1,2-benzoxazol-2-ium-5-carbaldehyde

C16H22FN2O4+ — CID 90755404

IUPAC6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-2-methoxy-2-methyl-3H-1,2-benzoxazol-2-ium-5-carbaldehyde
SMILESCO[N+]1(C)Cc2cc(C=O)c(N3C[C@@H](C)O[C@@H](C)C3)c(F)c2O1
InChIInChI=1S/C16H22FN2O4/c1-10-6-18(7-11(2)22-10)15-13(9-20)5-12-8-19(3,21-4)23-16(12)14(15)17/h5,9-11H,6-8H2,1-4H3/q+1/t10-,11+,19?
InChIKeyORQRBULQZGTJKJ-PZTPGRSTSA-N
MW325.36 g/mol
LogP2.07
Rot. Bonds3

About 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-2-methoxy-2-methyl-3H-1,2-benzoxazol-2-ium-5-carbaldehyde

6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-2-methoxy-2-methyl-3H-1,2-benzoxazol-2-ium-5-carbaldehyde (PubChem CID 90755404) has the molecular formula C16H22FN2O4+ and a molecular weight of 325.36 g/mol. Its IUPAC name is 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-2-methoxy-2-methyl-3H-1,2-benzoxazol-2-ium-5-carbaldehyde.

Molecular Properties

Compound Name6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-2-methoxy-2-methyl-3H-1,2-benzoxazol-2-ium-5-carbaldehyde
PubChem CID90755404
Molecular FormulaC16H22FN2O4+
Molecular Weight325.36 g/mol
Exact Mass325.16
IUPAC Name6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-2-methoxy-2-methyl-3H-1,2-benzoxazol-2-ium-5-carbaldehyde
SMILESCO[N+]1(C)Cc2cc(C=O)c(N3C[C@@H](C)O[C@@H](C)C3)c(F)c2O1
InChIInChI=1S/C16H22FN2O4/c1-10-6-18(7-11(2)22-10)15-13(9-20)5-12-8-19(3,21-4)23-16(12)14(15)17/h5,9-11H,6-8H2,1-4H3/q+1/t10-,11+,19?
InChIKeyORQRBULQZGTJKJ-PZTPGRSTSA-N
XLogP2.07
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-2-methoxy-2-methyl-3H-1,2-benzoxazol-2-ium-5-carbaldehyde?
The IUPAC name of 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-2-methoxy-2-methyl-3H-1,2-benzoxazol-2-ium-5-carbaldehyde (CID 90755404) is 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-2-methoxy-2-methyl-3H-1,2-benzoxazol-2-ium-5-carbaldehyde.
What is the SMILES notation for 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-2-methoxy-2-methyl-3H-1,2-benzoxazol-2-ium-5-carbaldehyde?
The canonical SMILES for 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-2-methoxy-2-methyl-3H-1,2-benzoxazol-2-ium-5-carbaldehyde is CO[N+]1(C)Cc2cc(C=O)c(N3C[C@@H](C)O[C@@H](C)C3)c(F)c2O1.
What is the InChIKey of 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-2-methoxy-2-methyl-3H-1,2-benzoxazol-2-ium-5-carbaldehyde?
The InChIKey is ORQRBULQZGTJKJ-PZTPGRSTSA-N. The full InChI is InChI=1S/C16H22FN2O4/c1-10-6-18(7-11(2)22-10)15-13(9-20)5-12-8-19(3,21-4)23-16(12)14(15)17/h5,9-11H,6-8H2,1-4H3/q+1/t10-,11+,19?.
What are the key properties of 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-2-methoxy-2-methyl-3H-1,2-benzoxazol-2-ium-5-carbaldehyde?
6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-2-methoxy-2-methyl-3H-1,2-benzoxazol-2-ium-5-carbaldehyde has a molecular weight of 325.36 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-2-methoxy-2-methyl-3H-1,2-benzoxazol-2-ium-5-carbaldehyde is sourced from PubChem (CID 90755404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).