(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

C19H18FN3O3 — CID 67950221

IUPAC(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
SMILESNC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1OC1CCOC[C@@H]12
InChIInChI=1S/C19H18FN3O3/c20-17-12(2-1-6-22-17)11-3-4-15-13(8-11)19(10-25-18(21)23-19)14-9-24-7-5-16(14)26-15/h1-4,6,8,14,16H,5,7,9-10H2,(H2,21,23)/t14-,16?,19-/m0/s1
InChIKeyFECKRAVCIHUDOA-SXUUOERCSA-N
MW355.37 g/mol
LogP2.23
Rot. Bonds1

About (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

(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 (PubChem CID 67950221) has the molecular formula C19H18FN3O3 and a molecular weight of 355.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67950221
Molecular FormulaC19H18FN3O3
Molecular Weight355.37 g/mol
Exact Mass355.13
IUPAC Name(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
SMILESNC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1OC1CCOC[C@@H]12
InChIInChI=1S/C19H18FN3O3/c20-17-12(2-1-6-22-17)11-3-4-15-13(8-11)19(10-25-18(21)23-19)14-9-24-7-5-16(14)26-15/h1-4,6,8,14,16H,5,7,9-10H2,(H2,21,23)/t14-,16?,19-/m0/s1
InChIKeyFECKRAVCIHUDOA-SXUUOERCSA-N
XLogP2.23
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 52.23
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)spiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1OC1CCOC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is FECKRAVCIHUDOA-SXUUOERCSA-N. The full InChI is InChI=1S/C19H18FN3O3/c20-17-12(2-1-6-22-17)11-3-4-15-13(8-11)19(10-25-18(21)23-19)14-9-24-7-5-16(14)26-15/h1-4,6,8,14,16H,5,7,9-10H2,(H2,21,23)/t14-,16?,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 355.37 g/mol, XLogP of 2.23, 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)spiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine is sourced from PubChem (CID 67950221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).