7-chloro-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-methyl-[1,2]oxazolo[4,5-b]pyridine-5-carbaldehyde

C14H16ClN3O3 — CID 86658116

IUPAC7-chloro-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-methyl-[1,2]oxazolo[4,5-b]pyridine-5-carbaldehyde
SMILESCc1noc2c(Cl)c(N3C[C@@H](C)O[C@@H](C)C3)c(C=O)nc12
InChIInChI=1S/C14H16ClN3O3/c1-7-4-18(5-8(2)20-7)13-10(6-19)16-12-9(3)17-21-14(12)11(13)15/h6-8H,4-5H2,1-3H3/t7-,8+
InChIKeyXGGKCRBSLATLFS-OCAPTIKFSA-N
MW309.75 g/mol
LogP2.61
Rot. Bonds2

About 7-chloro-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-methyl-[1,2]oxazolo[4,5-b]pyridine-5-carbaldehyde

7-chloro-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-methyl-[1,2]oxazolo[4,5-b]pyridine-5-carbaldehyde (PubChem CID 86658116) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is 7-chloro-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-methyl-[1,2]oxazolo[4,5-b]pyridine-5-carbaldehyde.

Molecular Properties

Compound Name7-chloro-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-methyl-[1,2]oxazolo[4,5-b]pyridine-5-carbaldehyde
PubChem CID86658116
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Name7-chloro-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-methyl-[1,2]oxazolo[4,5-b]pyridine-5-carbaldehyde
SMILESCc1noc2c(Cl)c(N3C[C@@H](C)O[C@@H](C)C3)c(C=O)nc12
InChIInChI=1S/C14H16ClN3O3/c1-7-4-18(5-8(2)20-7)13-10(6-19)16-12-9(3)17-21-14(12)11(13)15/h6-8H,4-5H2,1-3H3/t7-,8+
InChIKeyXGGKCRBSLATLFS-OCAPTIKFSA-N
XLogP2.61
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.61
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

7-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-formyl-N-methyl-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide
CID 86658117
7-chloro-6-(2,6-dimethylmorpholin-4-yl)-5-formyl-N-methyl-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide
CID 87369062
7-chloro-6-(2,6-dimethylmorpholin-4-yl)-3-(2-methyl-1,2,4-triazol-3-yl)-[1,2]oxazolo[4,5-b]pyridine-5-carbaldehyde
CID 91133483
7-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridin-2-yl-[1,2]oxazolo[4,5-b]pyridine-5-carbaldehyde
CID 86658114
7-chloro-6-(2,6-dimethylmorpholin-4-yl)-3-(methoxymethyl)-1,2-benzoxazole-5-carbaldehyde
CID 123323162
7-chloro-6-(2,6-dimethylmorpholin-4-yl)-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-5-carbaldehyde
CID 91443590
7-chloro-6-(2,6-dimethylmorpholin-4-yl)-3-pyridin-2-yl-1,2-benzoxazole-5-carbaldehyde
CID 91052837
6-bromo-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridine-2-carbaldehyde
CID 87354925
[3-(2-bromo-1,3-thiazol-5-yl)-7-chloro-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[1,2]oxazolo[4,5-b]pyridin-5-yl]methanol
CID 67358200
6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-(triazol-2-yl)-1,2-benzoxazole-5-carbaldehyde
CID 91462461
ethyl 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[1,2]oxazolo[4,5-b]pyridine-3-carboxylate
CID 67356857
4-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidine-5-carbaldehyde
CID 104959220

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-methyl-[1,2]oxazolo[4,5-b]pyridine-5-carbaldehyde?
The IUPAC name of 7-chloro-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-methyl-[1,2]oxazolo[4,5-b]pyridine-5-carbaldehyde (CID 86658116) is 7-chloro-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-methyl-[1,2]oxazolo[4,5-b]pyridine-5-carbaldehyde.
What is the SMILES notation for 7-chloro-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-methyl-[1,2]oxazolo[4,5-b]pyridine-5-carbaldehyde?
The canonical SMILES for 7-chloro-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-methyl-[1,2]oxazolo[4,5-b]pyridine-5-carbaldehyde is Cc1noc2c(Cl)c(N3C[C@@H](C)O[C@@H](C)C3)c(C=O)nc12.
What is the InChIKey of 7-chloro-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-methyl-[1,2]oxazolo[4,5-b]pyridine-5-carbaldehyde?
The InChIKey is XGGKCRBSLATLFS-OCAPTIKFSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-7-4-18(5-8(2)20-7)13-10(6-19)16-12-9(3)17-21-14(12)11(13)15/h6-8H,4-5H2,1-3H3/t7-,8+.
What are the key properties of 7-chloro-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-methyl-[1,2]oxazolo[4,5-b]pyridine-5-carbaldehyde?
7-chloro-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-methyl-[1,2]oxazolo[4,5-b]pyridine-5-carbaldehyde has a molecular weight of 309.75 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-methyl-[1,2]oxazolo[4,5-b]pyridine-5-carbaldehyde is sourced from PubChem (CID 86658116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).