(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

C19H18ClN3O3 — CID 67950241

IUPAC(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
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+/m0/s1
InChIKeyBGRWOLNAPSRJIS-UCLAIMLFSA-N
MW371.82 g/mol
LogP2.74
Rot. Bonds1

About (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

(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 (PubChem CID 67950241) has the molecular formula C19H18ClN3O3 and a molecular weight of 371.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67950241
Molecular FormulaC19H18ClN3O3
Molecular Weight371.82 g/mol
Exact Mass371.10
IUPAC Name(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
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+/m0/s1
InChIKeyBGRWOLNAPSRJIS-UCLAIMLFSA-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 (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4s)-2'-(3,6-Dihydro-2h-Pyran-4-Yl)-4'-Fluoro-7'-(2-Fluoropyridin-3-Yl)spiro[1,3-Oxazole-4,9'-Xanthen]-2-Amine
CID 45254900
(4r,4a's,10a's)-7'-(5-Chloropyridin-3-Yl)-3',4',4a',10a'-Tetrahydro-1'h-Spiro[1,3-Oxazole-4,5'-Pyrano[3,4-B]chromen]-2-Amine
CID 67950044
(4r,4a's,10a'r)-8'-(2-Fluoropyridin-3-Yl)-4a'-Methyl-3',4',4a',10a'-Tetrahydro-2'h-Spiro[1,3-Oxazole-4,10'-Pyrano[3,2-B]chromen]-2-Amine
CID 67950186
(4r,4a'r,10a's)-8'-(2-Fluoropyridin-3-Yl)-4a'-Methyl-3',4',4a',10a'-Tetrahydro-2'h-Spiro[1,3-Oxazole-4,10'-Pyrano[3,2-B]chromen]-2-Amine
CID 67971215
(4S)-2'-(2,2-dimethylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 89997709
(4S)-2'-(3,6-dihydro-2H-pyran-5-yl)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 53464942
(4R)-2'-(3,6-dihydro-2H-pyran-4-yl)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 53464943
2'-(2-fluoro-3-pyridinyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67248938
(4aS,5R,10aS)-7-(5-fluoro-3-pyridinyl)spiro[3,4,4a,10a-tetrahydro-1H-pyrano[3,4-b]chromene-5,4'-5H-1,3-oxazole]-2'-amine
CID 67950104
(4aS,10R,10aS)-8-(5-chloro-3-pyridinyl)-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine
CID 67950202
(4aS,5R,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 67950214
(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-oxazole]-2'-amine
CID 67970433

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC1=N[C@@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@H]1COCC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is BGRWOLNAPSRJIS-UCLAIMLFSA-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+/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 67950241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).