(4aS,5R,10aS)-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

C19H18ClN3O3 — CID 67950044

IUPAC(4aS,5R,10aS)-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
SMILESNC1=N[C@@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@@H]1COCC[C@H]12
InChIInChI=1S/C19H18ClN3O3/c20-13-5-12(7-22-8-13)11-1-2-16-15(6-11)19(10-25-18(21)23-19)14-3-4-24-9-17(14)26-16/h1-2,5-8,14,17H,3-4,9-10H2,(H2,21,23)/t14-,17-,19-/m1/s1
InChIKeyBGRWOLNAPSRJIS-LSBZLQRGSA-N
MW371.82 g/mol
LogP2.74
Rot. Bonds1

About (4aS,5R,10aS)-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

(4aS,5R,10aS)-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 (PubChem CID 67950044) has the molecular formula C19H18ClN3O3 and a molecular weight of 371.82 g/mol. Its IUPAC name is (4aS,5R,10aS)-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.

Molecular Properties

Compound Name(4aS,5R,10aS)-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
PubChem CID67950044
Molecular FormulaC19H18ClN3O3
Molecular Weight371.82 g/mol
Exact Mass371.10
IUPAC Name(4aS,5R,10aS)-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
SMILESNC1=N[C@@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@@H]1COCC[C@H]12
InChIInChI=1S/C19H18ClN3O3/c20-13-5-12(7-22-8-13)11-1-2-16-15(6-11)19(10-25-18(21)23-19)14-3-4-24-9-17(14)26-16/h1-2,5-8,14,17H,3-4,9-10H2,(H2,21,23)/t14-,17-,19-/m1/s1
InChIKeyBGRWOLNAPSRJIS-LSBZLQRGSA-N
XLogP2.74
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aS,5R,10aS)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,5R,10aS)-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?
The IUPAC name of (4aS,5R,10aS)-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 67950044) is (4aS,5R,10aS)-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.
What is the SMILES notation for (4aS,5R,10aS)-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?
The canonical SMILES for (4aS,5R,10aS)-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 is NC1=N[C@@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@@H]1COCC[C@H]12.
What is the InChIKey of (4aS,5R,10aS)-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?
The InChIKey is BGRWOLNAPSRJIS-LSBZLQRGSA-N. The full InChI is InChI=1S/C19H18ClN3O3/c20-13-5-12(7-22-8-13)11-1-2-16-15(6-11)19(10-25-18(21)23-19)14-3-4-24-9-17(14)26-16/h1-2,5-8,14,17H,3-4,9-10H2,(H2,21,23)/t14-,17-,19-/m1/s1.
What are the key properties of (4aS,5R,10aS)-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?
(4aS,5R,10aS)-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 has a molecular weight of 371.82 g/mol, XLogP of 2.74, 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-(5-chloro-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 67950044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).