(4R)-2'-bromo-7'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;(4S)-2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

C54H64BBrN8O8 — CID 158766582

IUPAC(4R)-2'-bromo-7'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;(4S)-2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESCC(C)(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(Br)ccc1O2.Cc1[nH]ncc1-c1ccc2c(c1)[C@@]1(COC(N)=N1)c1cc(OCC(C)(C)C)ccc1O2.Cc1[nH]ncc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C24H26N4O3.C20H21BrN2O3.C10H17BN2O2/c1-14-17(11-26-28-14)15-5-7-20-18(9-15)24(13-30-22(25)27-24)19-10-16(6-8-21(19)31-20)29-12-23(2,3)4;1-19(2,3)10-24-13-5-7-17-15(9-13)20(11-25-18(22)23-20)14-8-12(21)4-6-16(14)26-17;1-7-8(6-12-13-7)11-14-9(2,3)10(4,5)15-11/h5-11H,12-13H2,1-4H3,(H2,25,27)(H,26,28);4-9H,10-11H2,1-3H3,(H2,22,23);6H,1-5H3,(H,12,13)/t24-;20-;/m00./s1
InChIKeyIPIKGHWDWBCGSA-AYLDMKQBSA-N
MW1043.87 g/mol
LogP10.09
Rot. Bonds6

About (4R)-2'-bromo-7'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;(4S)-2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

(4R)-2'-bromo-7'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;(4S)-2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 158766582) has the molecular formula C54H64BBrN8O8 and a molecular weight of 1043.87 g/mol. Its IUPAC name is (4R)-2'-bromo-7'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;(4S)-2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

Molecular Properties

Compound Name(4R)-2'-bromo-7'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;(4S)-2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
PubChem CID158766582
Molecular FormulaC54H64BBrN8O8
Molecular Weight1043.87 g/mol
Exact Mass1042.41
IUPAC Name(4R)-2'-bromo-7'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;(4S)-2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESCC(C)(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(Br)ccc1O2.Cc1[nH]ncc1-c1ccc2c(c1)[C@@]1(COC(N)=N1)c1cc(OCC(C)(C)C)ccc1O2.Cc1[nH]ncc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C24H26N4O3.C20H21BrN2O3.C10H17BN2O2/c1-14-17(11-26-28-14)15-5-7-20-18(9-15)24(13-30-22(25)27-24)19-10-16(6-8-21(19)31-20)29-12-23(2,3)4;1-19(2,3)10-24-13-5-7-17-15(9-13)20(11-25-18(22)23-20)14-8-12(21)4-6-16(14)26-17;1-7-8(6-12-13-7)11-14-9(2,3)10(4,5)15-11/h5-11H,12-13H2,1-4H3,(H2,25,27)(H,26,28);4-9H,10-11H2,1-3H3,(H2,22,23);6H,1-5H3,(H,12,13)/t24-;20-;/m00./s1
InChIKeyIPIKGHWDWBCGSA-AYLDMKQBSA-N
XLogP10.09
TPSA207.96 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.87
LogP ≤ 510.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (4R)-2'-bromo-7'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;(4S)-2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole with MolForge

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Related Compounds

(4R)-2'-(2,2-dimethylpropoxy)-7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 58466224
(4R)-2'-(2,2-dimethylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67248077
(4S)-2'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 58466214
(4R)-2-amino-7'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-carbonitrile
CID 58466146
7'-(2,2-dimethylpropoxy)-3'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 58466307
7'-(2,2-dimethylpropoxy)-3'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 67242239
1-(2-amino-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl)oxy-2-methylbutan-2-ol
CID 67437483
(4S)-2'-(2,2-dimethylpropoxy)-7'-[(3S)-oxan-3-yl]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67437042
2-amino-7'-bromospiro[5H-1,3-oxazole-4,9'-xanthene]-2'-ol;2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;tribromoborane
CID 158686493
2'-(2-chloro-3-pyridinyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 87503806
7'-(2-fluoro-3-pyridinyl)-3'-(2-methoxy-2-methylpropoxy)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 58466137
(5R)-2'-bromo-7'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine;(5R)-2'-bromo-7'-methoxyspiro[morpholine-5,9'-xanthene]-3-one;2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 158855477

Frequently Asked Questions

What is the IUPAC name of (4R)-2'-bromo-7'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;(4S)-2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The IUPAC name of (4R)-2'-bromo-7'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;(4S)-2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CID 158766582) is (4R)-2'-bromo-7'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;(4S)-2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.
What is the SMILES notation for (4R)-2'-bromo-7'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;(4S)-2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The canonical SMILES for (4R)-2'-bromo-7'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;(4S)-2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is CC(C)(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(Br)ccc1O2.Cc1[nH]ncc1-c1ccc2c(c1)[C@@]1(COC(N)=N1)c1cc(OCC(C)(C)C)ccc1O2.Cc1[nH]ncc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of (4R)-2'-bromo-7'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;(4S)-2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The InChIKey is IPIKGHWDWBCGSA-AYLDMKQBSA-N. The full InChI is InChI=1S/C24H26N4O3.C20H21BrN2O3.C10H17BN2O2/c1-14-17(11-26-28-14)15-5-7-20-18(9-15)24(13-30-22(25)27-24)19-10-16(6-8-21(19)31-20)29-12-23(2,3)4;1-19(2,3)10-24-13-5-7-17-15(9-13)20(11-25-18(22)23-20)14-8-12(21)4-6-16(14)26-17;1-7-8(6-12-13-7)11-14-9(2,3)10(4,5)15-11/h5-11H,12-13H2,1-4H3,(H2,25,27)(H,26,28);4-9H,10-11H2,1-3H3,(H2,22,23);6H,1-5H3,(H,12,13)/t24-;20-;/m00./s1.
What are the key properties of (4R)-2'-bromo-7'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;(4S)-2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
(4R)-2'-bromo-7'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;(4S)-2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole has a molecular weight of 1043.87 g/mol, XLogP of 10.09, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2'-bromo-7'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;(4S)-2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is sourced from PubChem (CID 158766582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).