(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

C21H20F2N2O3 — CID 67970558

IUPAC(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
SMILESNC1=NC2(CO1)c1cc(-c3cc(F)cc(F)c3)ccc1O[C@H]1CC[C@H](O)C[C@@H]12
InChIInChI=1S/C21H20F2N2O3/c22-13-5-12(6-14(23)8-13)11-1-3-18-16(7-11)21(10-27-20(24)25-21)17-9-15(26)2-4-19(17)28-18/h1,3,5-8,15,17,19,26H,2,4,9-10H2,(H2,24,25)/t15-,17-,19-,21?/m0/s1
InChIKeyGBMJYVPKQPTYOQ-AUABHZGBSA-N
MW386.40 g/mol
LogP3.09
Rot. Bonds1

About (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

(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 (PubChem CID 67970558) has the molecular formula C21H20F2N2O3 and a molecular weight of 386.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67970558
Molecular FormulaC21H20F2N2O3
Molecular Weight386.40 g/mol
Exact Mass386.14
IUPAC Name(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
SMILESNC1=NC2(CO1)c1cc(-c3cc(F)cc(F)c3)ccc1O[C@H]1CC[C@H](O)C[C@@H]12
InChIInChI=1S/C21H20F2N2O3/c22-13-5-12(6-14(23)8-13)11-1-3-18-16(7-11)21(10-27-20(24)25-21)17-9-15(26)2-4-19(17)28-18/h1,3,5-8,15,17,19,26H,2,4,9-10H2,(H2,24,25)/t15-,17-,19-,21?/m0/s1
InChIKeyGBMJYVPKQPTYOQ-AUABHZGBSA-N
XLogP3.09
TPSA77.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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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
(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
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
(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)-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-6-hydroxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl)-5-chlorobenzonitrile
CID 77436631
2-methoxy-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2'-amine
CID 77436561
(2S,9aR)-2-ethoxy-7-(2-fluoro-3-pyridinyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2'-amine
CID 67950250
2-(cyclopropylmethoxy)-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2'-amine
CID 77436585
3-(2'-amino-7-cyclobutyloxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl)-5-chlorobenzonitrile
CID 77436601
(4aS,9aR)-7-(5-chloro-3-pyridinyl)-2-(cyclopropylmethoxy)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2'-amine
CID 67970870

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC1=NC2(CO1)c1cc(-c3cc(F)cc(F)c3)ccc1O[C@H]1CC[C@H](O)C[C@@H]12.
What is the InChIKey of (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?
The InChIKey is GBMJYVPKQPTYOQ-AUABHZGBSA-N. The full InChI is InChI=1S/C21H20F2N2O3/c22-13-5-12(6-14(23)8-13)11-1-3-18-16(7-11)21(10-27-20(24)25-21)17-9-15(26)2-4-19(17)28-18/h1,3,5-8,15,17,19,26H,2,4,9-10H2,(H2,24,25)/t15-,17-,19-,21?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 386.40 g/mol, XLogP of 3.09, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67970558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).