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

C16H20FN3O3 — CID 87369112

IUPAC3-(dimethylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-5-carbaldehyde
SMILESC[C@@H]1CN(c2c(C=O)cc3c(N(C)C)noc3c2F)C[C@H](C)O1
InChIInChI=1S/C16H20FN3O3/c1-9-6-20(7-10(2)22-9)14-11(8-21)5-12-15(13(14)17)23-18-16(12)19(3)4/h5,8-10H,6-7H2,1-4H3/t9-,10+
InChIKeyMQFSVLDEXIEEEG-AOOOYVTPSA-N
MW321.35 g/mol
LogP2.46
Rot. Bonds3

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

3-(dimethylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-5-carbaldehyde (PubChem CID 87369112) has the molecular formula C16H20FN3O3 and a molecular weight of 321.35 g/mol. Its IUPAC name is 3-(dimethylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-5-carbaldehyde.

Molecular Properties

Compound Name3-(dimethylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-5-carbaldehyde
PubChem CID87369112
Molecular FormulaC16H20FN3O3
Molecular Weight321.35 g/mol
Exact Mass321.15
IUPAC Name3-(dimethylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-5-carbaldehyde
SMILESC[C@@H]1CN(c2c(C=O)cc3c(N(C)C)noc3c2F)C[C@H](C)O1
InChIInChI=1S/C16H20FN3O3/c1-9-6-20(7-10(2)22-9)14-11(8-21)5-12-15(13(14)17)23-18-16(12)19(3)4/h5,8-10H,6-7H2,1-4H3/t9-,10+
InChIKeyMQFSVLDEXIEEEG-AOOOYVTPSA-N
XLogP2.46
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-5-carbaldehyde?
The IUPAC name of 3-(dimethylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-5-carbaldehyde (CID 87369112) is 3-(dimethylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-5-carbaldehyde.
What is the SMILES notation for 3-(dimethylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-5-carbaldehyde?
The canonical SMILES for 3-(dimethylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-5-carbaldehyde is C[C@@H]1CN(c2c(C=O)cc3c(N(C)C)noc3c2F)C[C@H](C)O1.
What is the InChIKey of 3-(dimethylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-5-carbaldehyde?
The InChIKey is MQFSVLDEXIEEEG-AOOOYVTPSA-N. The full InChI is InChI=1S/C16H20FN3O3/c1-9-6-20(7-10(2)22-9)14-11(8-21)5-12-15(13(14)17)23-18-16(12)19(3)4/h5,8-10H,6-7H2,1-4H3/t9-,10+.
What are the key properties of 3-(dimethylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-5-carbaldehyde?
3-(dimethylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-5-carbaldehyde has a molecular weight of 321.35 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-5-carbaldehyde is sourced from PubChem (CID 87369112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).