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

C21H20ClFN2O3 — CID 67950244

IUPAC(4aS,10R,10aS)-8-(3-chloro-5-fluorophenyl)-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(-c3cc(F)cc(Cl)c3)ccc1O2
InChIInChI=1S/C21H20ClFN2O3/c1-20-4-5-26-10-18(20)21(11-27-19(24)25-21)16-8-12(2-3-17(16)28-20)13-6-14(22)9-15(23)7-13/h2-3,6-9,18H,4-5,10-11H2,1H3,(H2,24,25)/t18-,20-,21-/m0/s1
InChIKeyKANXYSRWEZDICF-JBACZVJFSA-N
MW402.85 g/mol
LogP3.87
Rot. Bonds1

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

(4aS,10R,10aS)-8-(3-chloro-5-fluorophenyl)-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine (PubChem CID 67950244) has the molecular formula C21H20ClFN2O3 and a molecular weight of 402.85 g/mol. Its IUPAC name is (4aS,10R,10aS)-8-(3-chloro-5-fluorophenyl)-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-(3-chloro-5-fluorophenyl)-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine
PubChem CID67950244
Molecular FormulaC21H20ClFN2O3
Molecular Weight402.85 g/mol
Exact Mass402.11
IUPAC Name(4aS,10R,10aS)-8-(3-chloro-5-fluorophenyl)-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(-c3cc(F)cc(Cl)c3)ccc1O2
InChIInChI=1S/C21H20ClFN2O3/c1-20-4-5-26-10-18(20)21(11-27-19(24)25-21)16-8-12(2-3-17(16)28-20)13-6-14(22)9-15(23)7-13/h2-3,6-9,18H,4-5,10-11H2,1H3,(H2,24,25)/t18-,20-,21-/m0/s1
InChIKeyKANXYSRWEZDICF-JBACZVJFSA-N
XLogP3.87
TPSA66.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.85
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,10R,10aS)-8-(3-chloro-5-fluorophenyl)-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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Frequently Asked Questions

What is the IUPAC name of (4aS,10R,10aS)-8-(3-chloro-5-fluorophenyl)-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-(3-chloro-5-fluorophenyl)-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine (CID 67950244) is (4aS,10R,10aS)-8-(3-chloro-5-fluorophenyl)-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-(3-chloro-5-fluorophenyl)-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-(3-chloro-5-fluorophenyl)-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(-c3cc(F)cc(Cl)c3)ccc1O2.
What is the InChIKey of (4aS,10R,10aS)-8-(3-chloro-5-fluorophenyl)-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine?
The InChIKey is KANXYSRWEZDICF-JBACZVJFSA-N. The full InChI is InChI=1S/C21H20ClFN2O3/c1-20-4-5-26-10-18(20)21(11-27-19(24)25-21)16-8-12(2-3-17(16)28-20)13-6-14(22)9-15(23)7-13/h2-3,6-9,18H,4-5,10-11H2,1H3,(H2,24,25)/t18-,20-,21-/m0/s1.
What are the key properties of (4aS,10R,10aS)-8-(3-chloro-5-fluorophenyl)-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine?
(4aS,10R,10aS)-8-(3-chloro-5-fluorophenyl)-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine has a molecular weight of 402.85 g/mol, XLogP of 3.87, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10R,10aS)-8-(3-chloro-5-fluorophenyl)-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine is sourced from PubChem (CID 67950244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).