(4aR,10S,10aS)-8-(2-fluoro-3-pyridinyl)spiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine

C19H18FN3O2S — CID 118722347

IUPAC(4aR,10S,10aS)-8-(2-fluoro-3-pyridinyl)spiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine
SMILESNC1=N[C@@]2(CS1)c1cc(-c3cccnc3F)ccc1O[C@@H]1CCCO[C@H]12
InChIInChI=1S/C19H18FN3O2S/c20-17-12(3-1-7-22-17)11-5-6-14-13(9-11)19(10-26-18(21)23-19)16-15(25-14)4-2-8-24-16/h1,3,5-7,9,15-16H,2,4,8,10H2,(H2,21,23)/t15-,16-,19+/m1/s1
InChIKeyAKPKNEUYQSSFLE-MDZRGWNJSA-N
MW371.44 g/mol
LogP3.08
Rot. Bonds1

About (4aR,10S,10aS)-8-(2-fluoro-3-pyridinyl)spiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine

(4aR,10S,10aS)-8-(2-fluoro-3-pyridinyl)spiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine (PubChem CID 118722347) has the molecular formula C19H18FN3O2S and a molecular weight of 371.44 g/mol. Its IUPAC name is (4aR,10S,10aS)-8-(2-fluoro-3-pyridinyl)spiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine.

Molecular Properties

Compound Name(4aR,10S,10aS)-8-(2-fluoro-3-pyridinyl)spiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine
PubChem CID118722347
Molecular FormulaC19H18FN3O2S
Molecular Weight371.44 g/mol
Exact Mass371.11
IUPAC Name(4aR,10S,10aS)-8-(2-fluoro-3-pyridinyl)spiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine
SMILESNC1=N[C@@]2(CS1)c1cc(-c3cccnc3F)ccc1O[C@@H]1CCCO[C@H]12
InChIInChI=1S/C19H18FN3O2S/c20-17-12(3-1-7-22-17)11-5-6-14-13(9-11)19(10-26-18(21)23-19)16-15(25-14)4-2-8-24-16/h1,3,5-7,9,15-16H,2,4,8,10H2,(H2,21,23)/t15-,16-,19+/m1/s1
InChIKeyAKPKNEUYQSSFLE-MDZRGWNJSA-N
XLogP3.08
TPSA69.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4aR,10S,10aS)-8-(2-fluoro-3-pyridinyl)spiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine with MolForge

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Related Compounds

Amg-8718
CID 45254510
(4s)-2'-(3,6-Dihydro-2h-Pyran-4-Yl)-4'-Fluoro-7'-(2-Fluoropyridin-3-Yl)spiro[1,3-Oxazole-4,9'-Xanthen]-2-Amine
CID 45254900
(4r,4a's,10a'r)-8'-(2-Fluoropyridin-3-Yl)-4a'-Methyl-3',4',4a',10a'-Tetrahydro-2'h-Spiro[1,3-Oxazole-4,10'-Pyrano[3,2-B]chromen]-2-Amine
CID 67950186
(4r,4a'r,10a's)-8'-(2-Fluoropyridin-3-Yl)-4a'-Methyl-3',4',4a',10a'-Tetrahydro-2'h-Spiro[1,3-Oxazole-4,10'-Pyrano[3,2-B]chromen]-2-Amine
CID 67971215
(S)-7-(2-fluoropyridin-3-yl)-3-p-tolyl-5'H-spiro[chromeno[2,3-b]pyridine-5,4'-oxazol]-2'-amine
CID 58466243
(4S)-3'-(6,6-dimethyl-2,3-dihydropyran-4-yl)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 89997503
(4S)-2'-(2,2-dimethylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 89997709
(4S)-2'-(2,4-difluoro-3-pyridinyl)-7'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 89997911
(4S)-3'-(3,3-dimethylbut-1-ynyl)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 45256826
(4S)-3'-(3,6-dihydro-2H-pyran-5-yl)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 53464695
(4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-pyridin-2-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 53464819
(4S)-2'-(3,6-dihydro-2H-pyran-5-yl)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 53464942

Frequently Asked Questions

What is the IUPAC name of (4aR,10S,10aS)-8-(2-fluoro-3-pyridinyl)spiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine?
The IUPAC name of (4aR,10S,10aS)-8-(2-fluoro-3-pyridinyl)spiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine (CID 118722347) is (4aR,10S,10aS)-8-(2-fluoro-3-pyridinyl)spiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine.
What is the SMILES notation for (4aR,10S,10aS)-8-(2-fluoro-3-pyridinyl)spiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine?
The canonical SMILES for (4aR,10S,10aS)-8-(2-fluoro-3-pyridinyl)spiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine is NC1=N[C@@]2(CS1)c1cc(-c3cccnc3F)ccc1O[C@@H]1CCCO[C@H]12.
What is the InChIKey of (4aR,10S,10aS)-8-(2-fluoro-3-pyridinyl)spiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine?
The InChIKey is AKPKNEUYQSSFLE-MDZRGWNJSA-N. The full InChI is InChI=1S/C19H18FN3O2S/c20-17-12(3-1-7-22-17)11-5-6-14-13(9-11)19(10-26-18(21)23-19)16-15(25-14)4-2-8-24-16/h1,3,5-7,9,15-16H,2,4,8,10H2,(H2,21,23)/t15-,16-,19+/m1/s1.
What are the key properties of (4aR,10S,10aS)-8-(2-fluoro-3-pyridinyl)spiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine?
(4aR,10S,10aS)-8-(2-fluoro-3-pyridinyl)spiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine has a molecular weight of 371.44 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10S,10aS)-8-(2-fluoro-3-pyridinyl)spiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine is sourced from PubChem (CID 118722347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).