7-chloro-6-(2,6-dimethylmorpholin-4-yl)-3-(methoxymethyl)-1,2-benzoxazole-5-carbaldehyde

C16H19ClN2O4 — CID 123323162

IUPAC7-chloro-6-(2,6-dimethylmorpholin-4-yl)-3-(methoxymethyl)-1,2-benzoxazole-5-carbaldehyde
SMILESCOCc1noc2c(Cl)c(N3CC(C)OC(C)C3)c(C=O)cc12
InChIInChI=1S/C16H19ClN2O4/c1-9-5-19(6-10(2)22-9)15-11(7-20)4-12-13(8-21-3)18-23-16(12)14(15)17/h4,7,9-10H,5-6,8H2,1-3H3
InChIKeyCVLSFJMMARIMID-UHFFFAOYSA-N
MW338.79 g/mol
LogP3.05
Rot. Bonds4

About 7-chloro-6-(2,6-dimethylmorpholin-4-yl)-3-(methoxymethyl)-1,2-benzoxazole-5-carbaldehyde

7-chloro-6-(2,6-dimethylmorpholin-4-yl)-3-(methoxymethyl)-1,2-benzoxazole-5-carbaldehyde (PubChem CID 123323162) has the molecular formula C16H19ClN2O4 and a molecular weight of 338.79 g/mol. Its IUPAC name is 7-chloro-6-(2,6-dimethylmorpholin-4-yl)-3-(methoxymethyl)-1,2-benzoxazole-5-carbaldehyde.

Molecular Properties

Compound Name7-chloro-6-(2,6-dimethylmorpholin-4-yl)-3-(methoxymethyl)-1,2-benzoxazole-5-carbaldehyde
PubChem CID123323162
Molecular FormulaC16H19ClN2O4
Molecular Weight338.79 g/mol
Exact Mass338.10
IUPAC Name7-chloro-6-(2,6-dimethylmorpholin-4-yl)-3-(methoxymethyl)-1,2-benzoxazole-5-carbaldehyde
SMILESCOCc1noc2c(Cl)c(N3CC(C)OC(C)C3)c(C=O)cc12
InChIInChI=1S/C16H19ClN2O4/c1-9-5-19(6-10(2)22-9)15-11(7-20)4-12-13(8-21-3)18-23-16(12)14(15)17/h4,7,9-10H,5-6,8H2,1-3H3
InChIKeyCVLSFJMMARIMID-UHFFFAOYSA-N
XLogP3.05
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 53.05
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-(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-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-(triazol-2-yl)-1,2-benzoxazole-5-carbaldehyde
CID 91462461
6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[(5R)-5-methyl-2-oxo-1,3-thiazolidin-3-yl]-1,2-benzoxazole-5-carbaldehyde
CID 146499759
7-chloro-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-methyl-[1,2]oxazolo[4,5-b]pyridine-5-carbaldehyde
CID 86658116
6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-formyl-3-(4-methyl-2-oxo-1,3-oxazol-3-yl)-1,2-benzoxazole-7-carbonitrile
CID 175274625
6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-formyl-3-[(5R)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]-1,2-benzoxazole-7-carbonitrile
CID 163522734
6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[(1-methylpyrazol-4-yl)methylamino]-1,2-benzoxazole-5-carbaldehyde
CID 87369427
6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1H-imidazol-5-ylmethylamino)-1,2-benzoxazole-5-carbaldehyde
CID 87368695
3-(4,4-difluoropiperidine-1-carbonyl)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-5-carbaldehyde
CID 87368803
6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-2-methyl-3-oxo-1,2-benzoxazole-5-carbaldehyde
CID 87368817
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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-(2,6-dimethylmorpholin-4-yl)-3-(methoxymethyl)-1,2-benzoxazole-5-carbaldehyde?
The IUPAC name of 7-chloro-6-(2,6-dimethylmorpholin-4-yl)-3-(methoxymethyl)-1,2-benzoxazole-5-carbaldehyde (CID 123323162) is 7-chloro-6-(2,6-dimethylmorpholin-4-yl)-3-(methoxymethyl)-1,2-benzoxazole-5-carbaldehyde.
What is the SMILES notation for 7-chloro-6-(2,6-dimethylmorpholin-4-yl)-3-(methoxymethyl)-1,2-benzoxazole-5-carbaldehyde?
The canonical SMILES for 7-chloro-6-(2,6-dimethylmorpholin-4-yl)-3-(methoxymethyl)-1,2-benzoxazole-5-carbaldehyde is COCc1noc2c(Cl)c(N3CC(C)OC(C)C3)c(C=O)cc12.
What is the InChIKey of 7-chloro-6-(2,6-dimethylmorpholin-4-yl)-3-(methoxymethyl)-1,2-benzoxazole-5-carbaldehyde?
The InChIKey is CVLSFJMMARIMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O4/c1-9-5-19(6-10(2)22-9)15-11(7-20)4-12-13(8-21-3)18-23-16(12)14(15)17/h4,7,9-10H,5-6,8H2,1-3H3.
What are the key properties of 7-chloro-6-(2,6-dimethylmorpholin-4-yl)-3-(methoxymethyl)-1,2-benzoxazole-5-carbaldehyde?
7-chloro-6-(2,6-dimethylmorpholin-4-yl)-3-(methoxymethyl)-1,2-benzoxazole-5-carbaldehyde has a molecular weight of 338.79 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-(2,6-dimethylmorpholin-4-yl)-3-(methoxymethyl)-1,2-benzoxazole-5-carbaldehyde is sourced from PubChem (CID 123323162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).