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

C18H20FN5O3 — CID 87368695

IUPAC6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1H-imidazol-5-ylmethylamino)-1,2-benzoxazole-5-carbaldehyde
SMILESC[C@@H]1CN(c2c(C=O)cc3c(NCc4cnc[nH]4)noc3c2F)C[C@H](C)O1
InChIInChI=1S/C18H20FN5O3/c1-10-6-24(7-11(2)26-10)16-12(8-25)3-14-17(15(16)19)27-23-18(14)21-5-13-4-20-9-22-13/h3-4,8-11H,5-7H2,1-2H3,(H,20,22)(H,21,23)/t10-,11+
InChIKeyZJQQTUTVMBOZMZ-PHIMTYICSA-N
MW373.39 g/mol
LogP2.73
Rot. Bonds5

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

6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1H-imidazol-5-ylmethylamino)-1,2-benzoxazole-5-carbaldehyde (PubChem CID 87368695) has the molecular formula C18H20FN5O3 and a molecular weight of 373.39 g/mol. Its IUPAC name is 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1H-imidazol-5-ylmethylamino)-1,2-benzoxazole-5-carbaldehyde.

Molecular Properties

Compound Name6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1H-imidazol-5-ylmethylamino)-1,2-benzoxazole-5-carbaldehyde
PubChem CID87368695
Molecular FormulaC18H20FN5O3
Molecular Weight373.39 g/mol
Exact Mass373.16
IUPAC Name6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1H-imidazol-5-ylmethylamino)-1,2-benzoxazole-5-carbaldehyde
SMILESC[C@@H]1CN(c2c(C=O)cc3c(NCc4cnc[nH]4)noc3c2F)C[C@H](C)O1
InChIInChI=1S/C18H20FN5O3/c1-10-6-24(7-11(2)26-10)16-12(8-25)3-14-17(15(16)19)27-23-18(14)21-5-13-4-20-9-22-13/h3-4,8-11H,5-7H2,1-2H3,(H,20,22)(H,21,23)/t10-,11+
InChIKeyZJQQTUTVMBOZMZ-PHIMTYICSA-N
XLogP2.73
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[(1-methylpyrazol-4-yl)methylamino]-1,2-benzoxazole-5-carbaldehyde
CID 87369427
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
6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-2-methyl-3-oxo-1,2-benzoxazole-5-carbaldehyde
CID 87368817
7-chloro-6-(2,6-dimethylmorpholin-4-yl)-3-(methoxymethyl)-1,2-benzoxazole-5-carbaldehyde
CID 123323162
6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[4-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]-1,2-benzoxazole-5-carbaldehyde
CID 87398890
3-[4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-formylphenyl]propanoic acid
CID 91525109
17'-fluoro-4',6'-dimethyl-13'-(pyridin-4-ylmethylamino)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
CID 77291222
N-(cyclohexylmethyl)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazol-3-amine
CID 141266232
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(2-pyrazin-2-ylethynyl)benzaldehyde
CID 86646511
6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[(5S)-2-oxo-5-phenyl-1,3-thiazolidin-3-yl]-1-benzofuran-5-carbaldehyde
CID 156654739
6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-ethyl-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carboxamide
CID 67359591
7-chloro-6-(2,6-dimethylmorpholin-4-yl)-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-5-carbaldehyde
CID 91443590

Frequently Asked Questions

What is the IUPAC name of 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1H-imidazol-5-ylmethylamino)-1,2-benzoxazole-5-carbaldehyde?
The IUPAC name of 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1H-imidazol-5-ylmethylamino)-1,2-benzoxazole-5-carbaldehyde (CID 87368695) is 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1H-imidazol-5-ylmethylamino)-1,2-benzoxazole-5-carbaldehyde.
What is the SMILES notation for 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1H-imidazol-5-ylmethylamino)-1,2-benzoxazole-5-carbaldehyde?
The canonical SMILES for 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1H-imidazol-5-ylmethylamino)-1,2-benzoxazole-5-carbaldehyde is C[C@@H]1CN(c2c(C=O)cc3c(NCc4cnc[nH]4)noc3c2F)C[C@H](C)O1.
What is the InChIKey of 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1H-imidazol-5-ylmethylamino)-1,2-benzoxazole-5-carbaldehyde?
The InChIKey is ZJQQTUTVMBOZMZ-PHIMTYICSA-N. The full InChI is InChI=1S/C18H20FN5O3/c1-10-6-24(7-11(2)26-10)16-12(8-25)3-14-17(15(16)19)27-23-18(14)21-5-13-4-20-9-22-13/h3-4,8-11H,5-7H2,1-2H3,(H,20,22)(H,21,23)/t10-,11+.
What are the key properties of 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1H-imidazol-5-ylmethylamino)-1,2-benzoxazole-5-carbaldehyde?
6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1H-imidazol-5-ylmethylamino)-1,2-benzoxazole-5-carbaldehyde has a molecular weight of 373.39 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1H-imidazol-5-ylmethylamino)-1,2-benzoxazole-5-carbaldehyde is sourced from PubChem (CID 87368695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).