(4aS,10R,10aS)-8-(5-chloro-3-pyridinyl)-7-fluoro-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine

C20H19ClFN3O3 — CID 67970604

IUPAC(4aS,10R,10aS)-8-(5-chloro-3-pyridinyl)-7-fluoro-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine
SMILESC[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cncc(Cl)c3)c(F)cc1O2
InChIInChI=1S/C20H19ClFN3O3/c1-19-2-3-26-9-17(19)20(10-27-18(23)25-20)14-5-13(15(22)6-16(14)28-19)11-4-12(21)8-24-7-11/h4-8,17H,2-3,9-10H2,1H3,(H2,23,25)/t17-,19-,20-/m0/s1
InChIKeyFZVRFUGGFKLGMD-IHPCNDPISA-N
MW403.84 g/mol
LogP3.27
Rot. Bonds1

About (4aS,10R,10aS)-8-(5-chloro-3-pyridinyl)-7-fluoro-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine

(4aS,10R,10aS)-8-(5-chloro-3-pyridinyl)-7-fluoro-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine (PubChem CID 67970604) has the molecular formula C20H19ClFN3O3 and a molecular weight of 403.84 g/mol. Its IUPAC name is (4aS,10R,10aS)-8-(5-chloro-3-pyridinyl)-7-fluoro-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine.

Molecular Properties

Compound Name(4aS,10R,10aS)-8-(5-chloro-3-pyridinyl)-7-fluoro-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine
PubChem CID67970604
Molecular FormulaC20H19ClFN3O3
Molecular Weight403.84 g/mol
Exact Mass403.11
IUPAC Name(4aS,10R,10aS)-8-(5-chloro-3-pyridinyl)-7-fluoro-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine
SMILESC[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cncc(Cl)c3)c(F)cc1O2
InChIInChI=1S/C20H19ClFN3O3/c1-19-2-3-26-9-17(19)20(10-27-18(23)25-20)14-5-13(15(22)6-16(14)28-19)11-4-12(21)8-24-7-11/h4-8,17H,2-3,9-10H2,1H3,(H2,23,25)/t17-,19-,20-/m0/s1
InChIKeyFZVRFUGGFKLGMD-IHPCNDPISA-N
XLogP3.27
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.84
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aS,10R,10aS)-8-(5-chloro-3-pyridinyl)-7-fluoro-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine with MolForge

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Related Compounds

(4aR,10R,10aR)-8-(5-chloro-3-pyridinyl)-7-fluoro-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine
CID 67950216
(4aR)-2'-amino-7-(5-chloro-3-pyridinyl)-4a-methylspiro[2,3,4,9a-tetrahydro-1H-xanthene-9,4'-5H-1,3-oxazole]-2-ol
CID 67950145
3-[(4aS,10R,10aR)-2'-amino-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile
CID 67971398
(4aR,5R,10aR)-7-(5-chloro-3-pyridinyl)spiro[3,4,4a,10a-tetrahydro-1H-pyrano[3,4-b]chromene-5,4'-5H-1,3-oxazole]-2'-amine
CID 67950241
(4aS,10S,10aS)-8-(5-chloro-3-pyridinyl)spiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine
CID 67971208
(3aS,9R,9aS)-7-(3-chloro-5-fluorophenyl)-3a-methylspiro[3,9a-dihydro-2H-furo[3,2-b]chromene-9,4'-5H-1,3-oxazole]-2'-amine
CID 67950257
7-(5-chloro-3-pyridinyl)-2,2-difluorospiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,4'-5H-1,3-oxazole]-2'-amine
CID 67950034
N-(2'-amino-3a-methylspiro[1,2,3,9a-tetrahydrocyclopenta[b]chromene-9,4'-5H-1,3-oxazole]-7-yl)-5-chloropyridine-2-carboxamide
CID 77323911
CID 72705048
CID 72705048
(4aR)-2'-amino-7-(5-chloro-3-pyridinyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-3-ol
CID 67950215
(2S,4aS,9R,9aR)-2'-amino-7-(5-chloro-3-pyridinyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-ol
CID 67950123
(4aS,9aR)-7-(5-chloro-3-pyridinyl)-2-(cyclopropylmethoxy)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2'-amine
CID 67970870

Frequently Asked Questions

What is the IUPAC name of (4aS,10R,10aS)-8-(5-chloro-3-pyridinyl)-7-fluoro-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine?
The IUPAC name of (4aS,10R,10aS)-8-(5-chloro-3-pyridinyl)-7-fluoro-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine (CID 67970604) is (4aS,10R,10aS)-8-(5-chloro-3-pyridinyl)-7-fluoro-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine.
What is the SMILES notation for (4aS,10R,10aS)-8-(5-chloro-3-pyridinyl)-7-fluoro-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine?
The canonical SMILES for (4aS,10R,10aS)-8-(5-chloro-3-pyridinyl)-7-fluoro-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine is C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cncc(Cl)c3)c(F)cc1O2.
What is the InChIKey of (4aS,10R,10aS)-8-(5-chloro-3-pyridinyl)-7-fluoro-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine?
The InChIKey is FZVRFUGGFKLGMD-IHPCNDPISA-N. The full InChI is InChI=1S/C20H19ClFN3O3/c1-19-2-3-26-9-17(19)20(10-27-18(23)25-20)14-5-13(15(22)6-16(14)28-19)11-4-12(21)8-24-7-11/h4-8,17H,2-3,9-10H2,1H3,(H2,23,25)/t17-,19-,20-/m0/s1.
What are the key properties of (4aS,10R,10aS)-8-(5-chloro-3-pyridinyl)-7-fluoro-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine?
(4aS,10R,10aS)-8-(5-chloro-3-pyridinyl)-7-fluoro-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine has a molecular weight of 403.84 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10R,10aS)-8-(5-chloro-3-pyridinyl)-7-fluoro-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine is sourced from PubChem (CID 67970604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).