(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

C21H22ClN3O3 — CID 67950145

IUPAC(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
SMILESC[C@@]12CCC(O)CC1C1(COC(N)=N1)c1cc(-c3cncc(Cl)c3)ccc1O2
InChIInChI=1S/C21H22ClN3O3/c1-20-5-4-15(26)8-18(20)21(11-27-19(23)25-21)16-7-12(2-3-17(16)28-20)13-6-14(22)10-24-9-13/h2-3,6-7,9-10,15,18,26H,4-5,8,11H2,1H3,(H2,23,25)/t15?,18?,20-,21?/m1/s1
InChIKeySPKOWAILQGCYDT-OPXAELQBSA-N
MW399.88 g/mol
LogP3.25
Rot. Bonds1

About (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

(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 (PubChem CID 67950145) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67950145
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name(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
SMILESC[C@@]12CCC(O)CC1C1(COC(N)=N1)c1cc(-c3cncc(Cl)c3)ccc1O2
InChIInChI=1S/C21H22ClN3O3/c1-20-5-4-15(26)8-18(20)21(11-27-19(23)25-21)16-7-12(2-3-17(16)28-20)13-6-14(22)10-24-9-13/h2-3,6-7,9-10,15,18,26H,4-5,8,11H2,1H3,(H2,23,25)/t15?,18?,20-,21?/m1/s1
InChIKeySPKOWAILQGCYDT-OPXAELQBSA-N
XLogP3.25
TPSA89.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]12CCC(O)CC1C1(COC(N)=N1)c1cc(-c3cncc(Cl)c3)ccc1O2.
What is the InChIKey of (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?
The InChIKey is SPKOWAILQGCYDT-OPXAELQBSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-20-5-4-15(26)8-18(20)21(11-27-19(23)25-21)16-7-12(2-3-17(16)28-20)13-6-14(22)10-24-9-13/h2-3,6-7,9-10,15,18,26H,4-5,8,11H2,1H3,(H2,23,25)/t15?,18?,20-,21?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 399.88 g/mol, XLogP of 3.25, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67950145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).