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

C18H24FN3O3 — CID 87369671

IUPAC6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[methyl(propyl)amino]-1,2-benzoxazole-5-carbaldehyde
SMILESCCCN(C)c1noc2c(F)c(N3C[C@@H](C)O[C@@H](C)C3)c(C=O)cc12
InChIInChI=1S/C18H24FN3O3/c1-5-6-21(4)18-14-7-13(10-23)16(15(19)17(14)25-20-18)22-8-11(2)24-12(3)9-22/h7,10-12H,5-6,8-9H2,1-4H3/t11-,12+
InChIKeyHHVMDYKJRQUEMU-TXEJJXNPSA-N
MW349.41 g/mol
LogP3.24
Rot. Bonds5

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

6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[methyl(propyl)amino]-1,2-benzoxazole-5-carbaldehyde (PubChem CID 87369671) has the molecular formula C18H24FN3O3 and a molecular weight of 349.41 g/mol. Its IUPAC name is 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[methyl(propyl)amino]-1,2-benzoxazole-5-carbaldehyde.

Molecular Properties

Compound Name6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[methyl(propyl)amino]-1,2-benzoxazole-5-carbaldehyde
PubChem CID87369671
Molecular FormulaC18H24FN3O3
Molecular Weight349.41 g/mol
Exact Mass349.18
IUPAC Name6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[methyl(propyl)amino]-1,2-benzoxazole-5-carbaldehyde
SMILESCCCN(C)c1noc2c(F)c(N3C[C@@H](C)O[C@@H](C)C3)c(C=O)cc12
InChIInChI=1S/C18H24FN3O3/c1-5-6-21(4)18-14-7-13(10-23)16(15(19)17(14)25-20-18)22-8-11(2)24-12(3)9-22/h7,10-12H,5-6,8-9H2,1-4H3/t11-,12+
InChIKeyHHVMDYKJRQUEMU-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'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[methyl(propyl)amino]-1,2-benzoxazole-5-carbaldehyde?
The IUPAC name of 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[methyl(propyl)amino]-1,2-benzoxazole-5-carbaldehyde (CID 87369671) is 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[methyl(propyl)amino]-1,2-benzoxazole-5-carbaldehyde.
What is the SMILES notation for 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[methyl(propyl)amino]-1,2-benzoxazole-5-carbaldehyde?
The canonical SMILES for 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[methyl(propyl)amino]-1,2-benzoxazole-5-carbaldehyde is CCCN(C)c1noc2c(F)c(N3C[C@@H](C)O[C@@H](C)C3)c(C=O)cc12.
What is the InChIKey of 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[methyl(propyl)amino]-1,2-benzoxazole-5-carbaldehyde?
The InChIKey is HHVMDYKJRQUEMU-TXEJJXNPSA-N. The full InChI is InChI=1S/C18H24FN3O3/c1-5-6-21(4)18-14-7-13(10-23)16(15(19)17(14)25-20-18)22-8-11(2)24-12(3)9-22/h7,10-12H,5-6,8-9H2,1-4H3/t11-,12+.
What are the key properties of 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[methyl(propyl)amino]-1,2-benzoxazole-5-carbaldehyde?
6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[methyl(propyl)amino]-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 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[methyl(propyl)amino]-1,2-benzoxazole-5-carbaldehyde is sourced from PubChem (CID 87369671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).