(10R)-4,4-difluoro-8-(2-fluoro-3-pyridinyl)spiro[2,3,4a,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine

C19H16F3N3O3 — CID 67950172

IUPAC(10R)-4,4-difluoro-8-(2-fluoro-3-pyridinyl)spiro[2,3,4a,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine
SMILESNC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1OC1C2OCCC1(F)F
InChIInChI=1S/C19H16F3N3O3/c20-16-11(2-1-6-24-16)10-3-4-13-12(8-10)18(9-27-17(23)25-18)14-15(28-13)19(21,22)5-7-26-14/h1-4,6,8,14-15H,5,7,9H2,(H2,23,25)/t14?,15?,18-/m0/s1
InChIKeyDDNNAOPZPUNIOA-JMLCCBQJSA-N
MW391.35 g/mol
LogP2.61
Rot. Bonds1

About (10R)-4,4-difluoro-8-(2-fluoro-3-pyridinyl)spiro[2,3,4a,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine

(10R)-4,4-difluoro-8-(2-fluoro-3-pyridinyl)spiro[2,3,4a,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine (PubChem CID 67950172) has the molecular formula C19H16F3N3O3 and a molecular weight of 391.35 g/mol. Its IUPAC name is (10R)-4,4-difluoro-8-(2-fluoro-3-pyridinyl)spiro[2,3,4a,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine.

Molecular Properties

Compound Name(10R)-4,4-difluoro-8-(2-fluoro-3-pyridinyl)spiro[2,3,4a,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine
PubChem CID67950172
Molecular FormulaC19H16F3N3O3
Molecular Weight391.35 g/mol
Exact Mass391.11
IUPAC Name(10R)-4,4-difluoro-8-(2-fluoro-3-pyridinyl)spiro[2,3,4a,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine
SMILESNC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1OC1C2OCCC1(F)F
InChIInChI=1S/C19H16F3N3O3/c20-16-11(2-1-6-24-16)10-3-4-13-12(8-10)18(9-27-17(23)25-18)14-15(28-13)19(21,22)5-7-26-14/h1-4,6,8,14-15H,5,7,9H2,(H2,23,25)/t14?,15?,18-/m0/s1
InChIKeyDDNNAOPZPUNIOA-JMLCCBQJSA-N
XLogP2.61
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
(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,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
(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
(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
(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
(10aR)-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 67950213
(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
(1R,4aR,10R,10aR)-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 67971826
(4S)-3'-chloro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 86640739

Frequently Asked Questions

What is the IUPAC name of (10R)-4,4-difluoro-8-(2-fluoro-3-pyridinyl)spiro[2,3,4a,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine?
The IUPAC name of (10R)-4,4-difluoro-8-(2-fluoro-3-pyridinyl)spiro[2,3,4a,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine (CID 67950172) is (10R)-4,4-difluoro-8-(2-fluoro-3-pyridinyl)spiro[2,3,4a,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine.
What is the SMILES notation for (10R)-4,4-difluoro-8-(2-fluoro-3-pyridinyl)spiro[2,3,4a,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine?
The canonical SMILES for (10R)-4,4-difluoro-8-(2-fluoro-3-pyridinyl)spiro[2,3,4a,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine is NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1OC1C2OCCC1(F)F.
What is the InChIKey of (10R)-4,4-difluoro-8-(2-fluoro-3-pyridinyl)spiro[2,3,4a,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine?
The InChIKey is DDNNAOPZPUNIOA-JMLCCBQJSA-N. The full InChI is InChI=1S/C19H16F3N3O3/c20-16-11(2-1-6-24-16)10-3-4-13-12(8-10)18(9-27-17(23)25-18)14-15(28-13)19(21,22)5-7-26-14/h1-4,6,8,14-15H,5,7,9H2,(H2,23,25)/t14?,15?,18-/m0/s1.
What are the key properties of (10R)-4,4-difluoro-8-(2-fluoro-3-pyridinyl)spiro[2,3,4a,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine?
(10R)-4,4-difluoro-8-(2-fluoro-3-pyridinyl)spiro[2,3,4a,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine has a molecular weight of 391.35 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-4,4-difluoro-8-(2-fluoro-3-pyridinyl)spiro[2,3,4a,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine is sourced from PubChem (CID 67950172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).