3-(2'-amino-6-hydroxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl)-5-chlorobenzonitrile

C22H20ClN3O3 — CID 77436631

IUPAC3-(2'-amino-6-hydroxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl)-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)cc(-c2ccc3c(c2)C2(COC(N)=N2)C2CCC(O)CC2O3)c1
InChIInChI=1S/C22H20ClN3O3/c23-15-6-12(10-24)5-14(7-15)13-1-4-19-18(8-13)22(11-28-21(25)26-22)17-3-2-16(27)9-20(17)29-19/h1,4-8,16-17,20,27H,2-3,9,11H2,(H2,25,26)
InChIKeyUIEORGHPOOOTAY-UHFFFAOYSA-N
MW409.87 g/mol
LogP3.34
Rot. Bonds1

About 3-(2'-amino-6-hydroxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl)-5-chlorobenzonitrile

3-(2'-amino-6-hydroxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl)-5-chlorobenzonitrile (PubChem CID 77436631) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is 3-(2'-amino-6-hydroxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl)-5-chlorobenzonitrile.

Molecular Properties

Compound Name3-(2'-amino-6-hydroxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl)-5-chlorobenzonitrile
PubChem CID77436631
Molecular FormulaC22H20ClN3O3
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC Name3-(2'-amino-6-hydroxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl)-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)cc(-c2ccc3c(c2)C2(COC(N)=N2)C2CCC(O)CC2O3)c1
InChIInChI=1S/C22H20ClN3O3/c23-15-6-12(10-24)5-14(7-15)13-1-4-19-18(8-13)22(11-28-21(25)26-22)17-3-2-16(27)9-20(17)29-19/h1,4-8,16-17,20,27H,2-3,9,11H2,(H2,25,26)
InChIKeyUIEORGHPOOOTAY-UHFFFAOYSA-N
XLogP3.34
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4aS,9aR)-2'-amino-7-(3-chloro-5-fluorophenyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-3-ol
CID 67971178
(4aR)-2'-amino-7-(5-chloro-3-pyridinyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-3-ol
CID 67950215
3-(2'-amino-7-cyclobutyloxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl)-5-chlorobenzonitrile
CID 77436601
3-[(7S,8aR,10aS)-2'-amino-7-hydroxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl]-5-bromobenzonitrile;2,2,2-trifluoroacetic acid
CID 67970921
(2S,4aS,9R,9aR)-2'-amino-7-(5-chloro-3-pyridinyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-ol
CID 67950123
(2S,4aS,9aR)-2'-amino-7-(3,5-difluorophenyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-ol
CID 67970558
(4aR)-2'-amino-7-(2-fluoro-3-pyridinyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-3-ol
CID 67949956
[(2S,4aS,9aR)-2'-amino-7-(3-cyano-5-fluorophenyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl] 2,2,2-trifluoroacetate
CID 67971226
(4aR,5R,10aR)-7-(5-chloro-3-pyridinyl)spiro[3,4,4a,10a-tetrahydro-1H-pyrano[3,4-b]chromene-5,4'-5H-1,3-oxazole]-2'-amine
CID 67950241
3-[(10R,10aS)-2'-amino-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile
CID 67950223
5-[(8aR,9R)-2'-amino-7-propan-2-yloxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl]pyridine-3-carbonitrile
CID 67950064
5-[(7S,8aR)-2'-amino-7-cyclobutyloxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl]pyridine-3-carbonitrile
CID 67950065

Frequently Asked Questions

What is the IUPAC name of 3-(2'-amino-6-hydroxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl)-5-chlorobenzonitrile?
The IUPAC name of 3-(2'-amino-6-hydroxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl)-5-chlorobenzonitrile (CID 77436631) is 3-(2'-amino-6-hydroxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl)-5-chlorobenzonitrile.
What is the SMILES notation for 3-(2'-amino-6-hydroxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl)-5-chlorobenzonitrile?
The canonical SMILES for 3-(2'-amino-6-hydroxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl)-5-chlorobenzonitrile is N#Cc1cc(Cl)cc(-c2ccc3c(c2)C2(COC(N)=N2)C2CCC(O)CC2O3)c1.
What is the InChIKey of 3-(2'-amino-6-hydroxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl)-5-chlorobenzonitrile?
The InChIKey is UIEORGHPOOOTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c23-15-6-12(10-24)5-14(7-15)13-1-4-19-18(8-13)22(11-28-21(25)26-22)17-3-2-16(27)9-20(17)29-19/h1,4-8,16-17,20,27H,2-3,9,11H2,(H2,25,26).
What are the key properties of 3-(2'-amino-6-hydroxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl)-5-chlorobenzonitrile?
3-(2'-amino-6-hydroxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl)-5-chlorobenzonitrile has a molecular weight of 409.87 g/mol, XLogP of 3.34, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2'-amino-6-hydroxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl)-5-chlorobenzonitrile is sourced from PubChem (CID 77436631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).