(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

C22H24FN3O3 — CID 67950250

IUPAC(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
SMILESCCO[C@H]1CCC2Oc3ccc(-c4cccnc4F)cc3C3(COC(N)=N3)[C@H]2C1
InChIInChI=1S/C22H24FN3O3/c1-2-27-14-6-8-19-17(11-14)22(12-28-21(24)26-22)16-10-13(5-7-18(16)29-19)15-4-3-9-25-20(15)23/h3-5,7,9-10,14,17,19H,2,6,8,11-12H2,1H3,(H2,24,26)/t14-,17-,19?,22?/m0/s1
InChIKeyUWAPHJUGZVNOMW-DBYZCXDXSA-N
MW397.45 g/mol
LogP3.39
Rot. Bonds3

About (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

(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 (PubChem CID 67950250) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67950250
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Name(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
SMILESCCO[C@H]1CCC2Oc3ccc(-c4cccnc4F)cc3C3(COC(N)=N3)[C@H]2C1
InChIInChI=1S/C22H24FN3O3/c1-2-27-14-6-8-19-17(11-14)22(12-28-21(24)26-22)16-10-13(5-7-18(16)29-19)15-4-3-9-25-20(15)23/h3-5,7,9-10,14,17,19H,2,6,8,11-12H2,1H3,(H2,24,26)/t14-,17-,19?,22?/m0/s1
InChIKeyUWAPHJUGZVNOMW-DBYZCXDXSA-N
XLogP3.39
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(4aS,9aR)-7-bromo-2-ethoxyspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2'-amine
CID 67607126
(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
(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
(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
(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
[(2S,4aS,9aR)-2'-amino-7-(5-chloro-2-fluoro-3-pyridinyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl] 2,2,2-trifluoroacetate
CID 67970634
2-(cyclopropylmethoxy)-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2'-amine
CID 77436585
2-methoxy-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2'-amine
CID 77436561
(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,9aR)-2-ethoxy-7-(2-fluoro-3-pyridinyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2'-amine?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCO[C@H]1CCC2Oc3ccc(-c4cccnc4F)cc3C3(COC(N)=N3)[C@H]2C1.
What is the InChIKey of (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?
The InChIKey is UWAPHJUGZVNOMW-DBYZCXDXSA-N. The full InChI is InChI=1S/C22H24FN3O3/c1-2-27-14-6-8-19-17(11-14)22(12-28-21(24)26-22)16-10-13(5-7-18(16)29-19)15-4-3-9-25-20(15)23/h3-5,7,9-10,14,17,19H,2,6,8,11-12H2,1H3,(H2,24,26)/t14-,17-,19?,22?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 397.45 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67950250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).