2-[(4S)-2-amino-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-1-(5-chloro-2-pyridinyl)ethanone;(4R)-2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine

C39H31BrClN5O7 — CID 158636451

IUPAC2-[(4S)-2-amino-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-1-(5-chloro-2-pyridinyl)ethanone;(4R)-2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
SMILESCOc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(Br)ccc1O2.COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(CC(=O)c3ccc(Cl)cn3)ccc1O2
InChIInChI=1S/C23H18ClN3O4.C16H13BrN2O3/c1-29-15-4-7-21-17(10-15)23(12-30-22(25)27-23)16-8-13(2-6-20(16)31-21)9-19(28)18-5-3-14(24)11-26-18;1-20-10-3-5-14-12(7-10)16(8-21-15(18)19-16)11-6-9(17)2-4-13(11)22-14/h2-8,10-11H,9,12H2,1H3,(H2,25,27);2-7H,8H2,1H3,(H2,18,19)/t23-;16-/m00/s1
InChIKeyHZVFVDVWHLJZLE-MQPQYVOESA-N
MW797.06 g/mol
LogP7.02
Rot. Bonds5

About 2-[(4S)-2-amino-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-1-(5-chloro-2-pyridinyl)ethanone;(4R)-2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine

2-[(4S)-2-amino-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-1-(5-chloro-2-pyridinyl)ethanone;(4R)-2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine (PubChem CID 158636451) has the molecular formula C39H31BrClN5O7 and a molecular weight of 797.06 g/mol. Its IUPAC name is 2-[(4S)-2-amino-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-1-(5-chloro-2-pyridinyl)ethanone;(4R)-2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine.

Molecular Properties

Compound Name2-[(4S)-2-amino-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-1-(5-chloro-2-pyridinyl)ethanone;(4R)-2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
PubChem CID158636451
Molecular FormulaC39H31BrClN5O7
Molecular Weight797.06 g/mol
Exact Mass795.11
IUPAC Name2-[(4S)-2-amino-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-1-(5-chloro-2-pyridinyl)ethanone;(4R)-2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
SMILESCOc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(Br)ccc1O2.COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(CC(=O)c3ccc(Cl)cn3)ccc1O2
InChIInChI=1S/C23H18ClN3O4.C16H13BrN2O3/c1-29-15-4-7-21-17(10-15)23(12-30-22(25)27-23)16-8-13(2-6-20(16)31-21)9-19(28)18-5-3-14(24)11-26-18;1-20-10-3-5-14-12(7-10)16(8-21-15(18)19-16)11-6-9(17)2-4-13(11)22-14/h2-8,10-11H,9,12H2,1H3,(H2,25,27);2-7H,8H2,1H3,(H2,18,19)/t23-;16-/m00/s1
InChIKeyHZVFVDVWHLJZLE-MQPQYVOESA-N
XLogP7.02
TPSA162.10 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.06
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[(4S)-2-amino-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-1-(5-chloro-2-pyridinyl)ethanone;(4R)-2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2-amino-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-1-(5-chloro-2-pyridinyl)ethanone;(4R)-2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The IUPAC name of 2-[(4S)-2-amino-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-1-(5-chloro-2-pyridinyl)ethanone;(4R)-2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine (CID 158636451) is 2-[(4S)-2-amino-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-1-(5-chloro-2-pyridinyl)ethanone;(4R)-2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine.
What is the SMILES notation for 2-[(4S)-2-amino-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-1-(5-chloro-2-pyridinyl)ethanone;(4R)-2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The canonical SMILES for 2-[(4S)-2-amino-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-1-(5-chloro-2-pyridinyl)ethanone;(4R)-2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine is COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(Br)ccc1O2.COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(CC(=O)c3ccc(Cl)cn3)ccc1O2.
What is the InChIKey of 2-[(4S)-2-amino-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-1-(5-chloro-2-pyridinyl)ethanone;(4R)-2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The InChIKey is HZVFVDVWHLJZLE-MQPQYVOESA-N. The full InChI is InChI=1S/C23H18ClN3O4.C16H13BrN2O3/c1-29-15-4-7-21-17(10-15)23(12-30-22(25)27-23)16-8-13(2-6-20(16)31-21)9-19(28)18-5-3-14(24)11-26-18;1-20-10-3-5-14-12(7-10)16(8-21-15(18)19-16)11-6-9(17)2-4-13(11)22-14/h2-8,10-11H,9,12H2,1H3,(H2,25,27);2-7H,8H2,1H3,(H2,18,19)/t23-;16-/m00/s1.
What are the key properties of 2-[(4S)-2-amino-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-1-(5-chloro-2-pyridinyl)ethanone;(4R)-2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
2-[(4S)-2-amino-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-1-(5-chloro-2-pyridinyl)ethanone;(4R)-2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine has a molecular weight of 797.06 g/mol, XLogP of 7.02, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2-amino-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-1-(5-chloro-2-pyridinyl)ethanone;(4R)-2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine is sourced from PubChem (CID 158636451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).