(4aS,5R,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

C19H18FN3O3 — CID 67950214

IUPAC(4aS,5R,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
SMILESNC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1O[C@@H]1COCC[C@H]12
InChIInChI=1S/C19H18FN3O3/c20-17-12(2-1-6-22-17)11-3-4-15-14(8-11)19(10-25-18(21)23-19)13-5-7-24-9-16(13)26-15/h1-4,6,8,13,16H,5,7,9-10H2,(H2,21,23)/t13-,16-,19-/m1/s1
InChIKeyVXNSVIMZLURETA-VVFCZOMOSA-N
MW355.37 g/mol
LogP2.23
Rot. Bonds1

About (4aS,5R,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

(4aS,5R,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 (PubChem CID 67950214) has the molecular formula C19H18FN3O3 and a molecular weight of 355.37 g/mol. Its IUPAC name is (4aS,5R,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.

Molecular Properties

Compound Name(4aS,5R,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
PubChem CID67950214
Molecular FormulaC19H18FN3O3
Molecular Weight355.37 g/mol
Exact Mass355.13
IUPAC Name(4aS,5R,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
SMILESNC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1O[C@@H]1COCC[C@H]12
InChIInChI=1S/C19H18FN3O3/c20-17-12(2-1-6-22-17)11-3-4-15-14(8-11)19(10-25-18(21)23-19)13-5-7-24-9-16(13)26-15/h1-4,6,8,13,16H,5,7,9-10H2,(H2,21,23)/t13-,16-,19-/m1/s1
InChIKeyVXNSVIMZLURETA-VVFCZOMOSA-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 (4aS,5R,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,5R,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?
The IUPAC name of (4aS,5R,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 67950214) is (4aS,5R,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.
What is the SMILES notation for (4aS,5R,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?
The canonical SMILES for (4aS,5R,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 is NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1O[C@@H]1COCC[C@H]12.
What is the InChIKey of (4aS,5R,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?
The InChIKey is VXNSVIMZLURETA-VVFCZOMOSA-N. The full InChI is InChI=1S/C19H18FN3O3/c20-17-12(2-1-6-22-17)11-3-4-15-14(8-11)19(10-25-18(21)23-19)13-5-7-24-9-16(13)26-15/h1-4,6,8,13,16H,5,7,9-10H2,(H2,21,23)/t13-,16-,19-/m1/s1.
What are the key properties of (4aS,5R,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?
(4aS,5R,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 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 (4aS,5R,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 is sourced from PubChem (CID 67950214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).