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

C18H24FN3O3 — CID 87369374

IUPAC3-(diethylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-5-carbaldehyde
SMILESCCN(CC)c1noc2c(F)c(N3C[C@@H](C)O[C@@H](C)C3)c(C=O)cc12
InChIInChI=1S/C18H24FN3O3/c1-5-21(6-2)18-14-7-13(10-23)16(15(19)17(14)25-20-18)22-8-11(3)24-12(4)9-22/h7,10-12H,5-6,8-9H2,1-4H3/t11-,12+
InChIKeyWUIAGSOZNZTUNP-TXEJJXNPSA-N
MW349.41 g/mol
LogP3.24
Rot. Bonds5

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

3-(diethylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-5-carbaldehyde (PubChem CID 87369374) has the molecular formula C18H24FN3O3 and a molecular weight of 349.41 g/mol. Its IUPAC name is 3-(diethylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-5-carbaldehyde.

Molecular Properties

Compound Name3-(diethylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-5-carbaldehyde
PubChem CID87369374
Molecular FormulaC18H24FN3O3
Molecular Weight349.41 g/mol
Exact Mass349.18
IUPAC Name3-(diethylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-5-carbaldehyde
SMILESCCN(CC)c1noc2c(F)c(N3C[C@@H](C)O[C@@H](C)C3)c(C=O)cc12
InChIInChI=1S/C18H24FN3O3/c1-5-21(6-2)18-14-7-13(10-23)16(15(19)17(14)25-20-18)22-8-11(3)24-12(4)9-22/h7,10-12H,5-6,8-9H2,1-4H3/t11-,12+
InChIKeyWUIAGSOZNZTUNP-TXEJJXNPSA-N
XLogP3.24
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-5-carbaldehyde?
The IUPAC name of 3-(diethylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-5-carbaldehyde (CID 87369374) is 3-(diethylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-5-carbaldehyde.
What is the SMILES notation for 3-(diethylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-5-carbaldehyde?
The canonical SMILES for 3-(diethylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-5-carbaldehyde is CCN(CC)c1noc2c(F)c(N3C[C@@H](C)O[C@@H](C)C3)c(C=O)cc12.
What is the InChIKey of 3-(diethylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-5-carbaldehyde?
The InChIKey is WUIAGSOZNZTUNP-TXEJJXNPSA-N. The full InChI is InChI=1S/C18H24FN3O3/c1-5-21(6-2)18-14-7-13(10-23)16(15(19)17(14)25-20-18)22-8-11(3)24-12(4)9-22/h7,10-12H,5-6,8-9H2,1-4H3/t11-,12+.
What are the key properties of 3-(diethylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-5-carbaldehyde?
3-(diethylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-5-carbaldehyde has a molecular weight of 349.41 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-5-carbaldehyde is sourced from PubChem (CID 87369374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).