2'-(2-chloro-3-pyridinyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine

C21H16ClN3O3 — CID 87503806

IUPAC2'-(2-chloro-3-pyridinyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
SMILESCOc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cccnc3Cl)ccc1O2
InChIInChI=1S/C21H16ClN3O3/c1-26-13-5-7-18-16(10-13)21(11-27-20(23)25-21)15-9-12(4-6-17(15)28-18)14-3-2-8-24-19(14)22/h2-10H,11H2,1H3,(H2,23,25)
InChIKeyMJEHCCSUTJSVRH-UHFFFAOYSA-N
MW393.83 g/mol
LogP4.10
Rot. Bonds2

About 2'-(2-chloro-3-pyridinyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine

2'-(2-chloro-3-pyridinyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine (PubChem CID 87503806) has the molecular formula C21H16ClN3O3 and a molecular weight of 393.83 g/mol. Its IUPAC name is 2'-(2-chloro-3-pyridinyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine.

Molecular Properties

Compound Name2'-(2-chloro-3-pyridinyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
PubChem CID87503806
Molecular FormulaC21H16ClN3O3
Molecular Weight393.83 g/mol
Exact Mass393.09
IUPAC Name2'-(2-chloro-3-pyridinyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
SMILESCOc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cccnc3Cl)ccc1O2
InChIInChI=1S/C21H16ClN3O3/c1-26-13-5-7-18-16(10-13)21(11-27-20(23)25-21)15-9-12(4-6-17(15)28-18)14-3-2-8-24-19(14)22/h2-10H,11H2,1H3,(H2,23,25)
InChIKeyMJEHCCSUTJSVRH-UHFFFAOYSA-N
XLogP4.10
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2'-(2-chloro-3-pyridinyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid
CID 87503805
2'-(2-fluoro-3-methoxyphenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid
CID 71492503
(4S)-3'-chloro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 86640739
7'-(2-fluoro-3-pyridinyl)-3'-(2-methoxy-2-methylpropoxy)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 58466137
2-amino-7'-bromospiro[5H-1,3-oxazole-4,9'-xanthene]-2'-ol;2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;tribromoborane
CID 158686493
2'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-iodospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 58466183
3-[2-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]oxy-2,2-dimethylpropanenitrile
CID 67241717
1-(2-amino-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl)oxy-2-methylbutan-2-ol
CID 67437483
(4S)-2'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 58466214
7'-(2,2-dimethylpropoxy)-3'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 58466307
(4R)-2'-(2,2-dimethylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67248077
(4R)-2'-pyridin-3-yl-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 59272337

Frequently Asked Questions

What is the IUPAC name of 2'-(2-chloro-3-pyridinyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The IUPAC name of 2'-(2-chloro-3-pyridinyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine (CID 87503806) is 2'-(2-chloro-3-pyridinyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine.
What is the SMILES notation for 2'-(2-chloro-3-pyridinyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The canonical SMILES for 2'-(2-chloro-3-pyridinyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine is COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cccnc3Cl)ccc1O2.
What is the InChIKey of 2'-(2-chloro-3-pyridinyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The InChIKey is MJEHCCSUTJSVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O3/c1-26-13-5-7-18-16(10-13)21(11-27-20(23)25-21)15-9-12(4-6-17(15)28-18)14-3-2-8-24-19(14)22/h2-10H,11H2,1H3,(H2,23,25).
What are the key properties of 2'-(2-chloro-3-pyridinyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
2'-(2-chloro-3-pyridinyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine has a molecular weight of 393.83 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(2-chloro-3-pyridinyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine is sourced from PubChem (CID 87503806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).