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

C20H20FN3O2S — CID 67950173

IUPAC(10R,10aS)-8-(2-fluoro-3-pyridinyl)-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine
SMILESCC1OCCC2Oc3ccc(-c4cccnc4F)cc3[C@@]3(CSC(N)=N3)[C@@H]12
InChIInChI=1S/C20H20FN3O2S/c1-11-17-16(6-8-25-11)26-15-5-4-12(13-3-2-7-23-18(13)21)9-14(15)20(17)10-27-19(22)24-20/h2-5,7,9,11,16-17H,6,8,10H2,1H3,(H2,22,24)/t11?,16?,17-,20-/m0/s1
InChIKeyXSHDYYXRYMABRT-FOMNHORCSA-N
MW385.46 g/mol
LogP3.33
Rot. Bonds1

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

(10R,10aS)-8-(2-fluoro-3-pyridinyl)-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine (PubChem CID 67950173) has the molecular formula C20H20FN3O2S and a molecular weight of 385.46 g/mol. Its IUPAC name is (10R,10aS)-8-(2-fluoro-3-pyridinyl)-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine.

Molecular Properties

Compound Name(10R,10aS)-8-(2-fluoro-3-pyridinyl)-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine
PubChem CID67950173
Molecular FormulaC20H20FN3O2S
Molecular Weight385.46 g/mol
Exact Mass385.13
IUPAC Name(10R,10aS)-8-(2-fluoro-3-pyridinyl)-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine
SMILESCC1OCCC2Oc3ccc(-c4cccnc4F)cc3[C@@]3(CSC(N)=N3)[C@@H]12
InChIInChI=1S/C20H20FN3O2S/c1-11-17-16(6-8-25-11)26-15-5-4-12(13-3-2-7-23-18(13)21)9-14(15)20(17)10-27-19(22)24-20/h2-5,7,9,11,16-17H,6,8,10H2,1H3,(H2,22,24)/t11?,16?,17-,20-/m0/s1
InChIKeyXSHDYYXRYMABRT-FOMNHORCSA-N
XLogP3.33
TPSA69.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (10R,10aS)-8-(2-fluoro-3-pyridinyl)-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine?
The IUPAC name of (10R,10aS)-8-(2-fluoro-3-pyridinyl)-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine (CID 67950173) is (10R,10aS)-8-(2-fluoro-3-pyridinyl)-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine.
What is the SMILES notation for (10R,10aS)-8-(2-fluoro-3-pyridinyl)-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine?
The canonical SMILES for (10R,10aS)-8-(2-fluoro-3-pyridinyl)-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine is CC1OCCC2Oc3ccc(-c4cccnc4F)cc3[C@@]3(CSC(N)=N3)[C@@H]12.
What is the InChIKey of (10R,10aS)-8-(2-fluoro-3-pyridinyl)-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine?
The InChIKey is XSHDYYXRYMABRT-FOMNHORCSA-N. The full InChI is InChI=1S/C20H20FN3O2S/c1-11-17-16(6-8-25-11)26-15-5-4-12(13-3-2-7-23-18(13)21)9-14(15)20(17)10-27-19(22)24-20/h2-5,7,9,11,16-17H,6,8,10H2,1H3,(H2,22,24)/t11?,16?,17-,20-/m0/s1.
What are the key properties of (10R,10aS)-8-(2-fluoro-3-pyridinyl)-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine?
(10R,10aS)-8-(2-fluoro-3-pyridinyl)-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine has a molecular weight of 385.46 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,10aS)-8-(2-fluoro-3-pyridinyl)-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine is sourced from PubChem (CID 67950173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).