(4aR)-2'-amino-7-(2-fluoro-3-pyridinyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-3-ol

C20H20FN3O3 — CID 67949956

IUPAC(4aR)-2'-amino-7-(2-fluoro-3-pyridinyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-3-ol
SMILESNC1=NC2(CO1)c1cc(-c3cccnc3F)ccc1O[C@@H]1CC(O)CCC12
InChIInChI=1S/C20H20FN3O3/c21-18-13(2-1-7-23-18)11-3-6-16-15(8-11)20(10-26-19(22)24-20)14-5-4-12(25)9-17(14)27-16/h1-3,6-8,12,14,17,25H,4-5,9-10H2,(H2,22,24)/t12?,14?,17-,20?/m1/s1
InChIKeyYRUPFAHRPKSKAP-UKTDKWROSA-N
MW369.40 g/mol
LogP2.35
Rot. Bonds1

About (4aR)-2'-amino-7-(2-fluoro-3-pyridinyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-3-ol

(4aR)-2'-amino-7-(2-fluoro-3-pyridinyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-3-ol (PubChem CID 67949956) has the molecular formula C20H20FN3O3 and a molecular weight of 369.40 g/mol. Its IUPAC name is (4aR)-2'-amino-7-(2-fluoro-3-pyridinyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-3-ol.

Molecular Properties

Compound Name(4aR)-2'-amino-7-(2-fluoro-3-pyridinyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-3-ol
PubChem CID67949956
Molecular FormulaC20H20FN3O3
Molecular Weight369.40 g/mol
Exact Mass369.15
IUPAC Name(4aR)-2'-amino-7-(2-fluoro-3-pyridinyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-3-ol
SMILESNC1=NC2(CO1)c1cc(-c3cccnc3F)ccc1O[C@@H]1CC(O)CCC12
InChIInChI=1S/C20H20FN3O3/c21-18-13(2-1-7-23-18)11-3-6-16-15(8-11)20(10-26-19(22)24-20)14-5-4-12(25)9-17(14)27-16/h1-3,6-8,12,14,17,25H,4-5,9-10H2,(H2,22,24)/t12?,14?,17-,20?/m1/s1
InChIKeyYRUPFAHRPKSKAP-UKTDKWROSA-N
XLogP2.35
TPSA89.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4aR)-2'-amino-7-(2-fluoro-3-pyridinyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-3-ol with MolForge

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Related Compounds

(4aS,10aS)-7-(2-fluoro-3-pyridinyl)spiro[3,4,4a,10a-tetrahydro-1H-pyrano[3,4-b]chromene-5,4'-5H-1,3-oxazole]-2'-amine
CID 67950270
(4aS,5S,10aS)-7-(2-fluoro-3-pyridinyl)spiro[3,4,4a,10a-tetrahydro-1H-pyrano[3,4-b]chromene-5,4'-5H-1,3-oxazole]-2'-amine
CID 67971109
(10R,10aS)-8-(2-fluoro-3-pyridinyl)spiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine
CID 67950221
(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
(4aS,10aR)-2-(2,2-difluoroethyl)-8-(2-fluoro-3-pyridinyl)spiro[3,4,4a,10a-tetrahydro-1H-chromeno[3,2-c]pyridine-10,4'-5H-1,3-oxazole]-2'-amine
CID 88536599
(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,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-(5-chloro-3-pyridinyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-3-ol
CID 67950215
(10R)-4,4-difluoro-8-(2-fluoro-3-pyridinyl)spiro[2,3,4a,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine
CID 67950172
(10S,10aR)-8-(2-fluoro-3-pyridinyl)-2-(2-methylpropylsulfonyl)spiro[3,4,4a,10a-tetrahydro-1H-chromeno[3,2-c]pyridine-10,4'-5H-1,3-oxazole]-2'-amine
CID 67950048
(4aR,10R,10aS)-8-(2-fluoro-3-pyridinyl)-2-(2-methylpropylsulfonyl)spiro[3,4,4a,10a-tetrahydro-1H-chromeno[3,2-c]pyridine-10,4'-5H-1,3-oxazole]-2'-amine
CID 67950049
3-(2'-amino-6-hydroxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl)-5-chlorobenzonitrile
CID 77436631

Frequently Asked Questions

What is the IUPAC name of (4aR)-2'-amino-7-(2-fluoro-3-pyridinyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-3-ol?
The IUPAC name of (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) is (4aR)-2'-amino-7-(2-fluoro-3-pyridinyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-3-ol.
What is the SMILES notation for (4aR)-2'-amino-7-(2-fluoro-3-pyridinyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-3-ol?
The canonical SMILES for (4aR)-2'-amino-7-(2-fluoro-3-pyridinyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-3-ol is NC1=NC2(CO1)c1cc(-c3cccnc3F)ccc1O[C@@H]1CC(O)CCC12.
What is the InChIKey of (4aR)-2'-amino-7-(2-fluoro-3-pyridinyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-3-ol?
The InChIKey is YRUPFAHRPKSKAP-UKTDKWROSA-N. The full InChI is InChI=1S/C20H20FN3O3/c21-18-13(2-1-7-23-18)11-3-6-16-15(8-11)20(10-26-19(22)24-20)14-5-4-12(25)9-17(14)27-16/h1-3,6-8,12,14,17,25H,4-5,9-10H2,(H2,22,24)/t12?,14?,17-,20?/m1/s1.
What are the key properties of (4aR)-2'-amino-7-(2-fluoro-3-pyridinyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-3-ol?
(4aR)-2'-amino-7-(2-fluoro-3-pyridinyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-3-ol has a molecular weight of 369.40 g/mol, XLogP of 2.35, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-2'-amino-7-(2-fluoro-3-pyridinyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-3-ol is sourced from PubChem (CID 67949956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).