(4S)-2',7'-dibromo-4'-fluorospiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine

C15H9Br2FN2O2 — CID 58466118

IUPAC(4S)-2',7'-dibromo-4'-fluorospiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
SMILESNC1=N[C@@]2(CO1)c1cc(Br)ccc1Oc1c(F)cc(Br)cc12
InChIInChI=1S/C15H9Br2FN2O2/c16-7-1-2-12-9(3-7)15(6-21-14(19)20-15)10-4-8(17)5-11(18)13(10)22-12/h1-5H,6H2,(H2,19,20)/t15-/m0/s1
InChIKeyPYWROVYLUJRCDJ-HNNXBMFYSA-N
MW428.06 g/mol
LogP4.04
Rot. Bonds

About (4S)-2',7'-dibromo-4'-fluorospiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine

(4S)-2',7'-dibromo-4'-fluorospiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine (PubChem CID 58466118) has the molecular formula C15H9Br2FN2O2 and a molecular weight of 428.06 g/mol. Its IUPAC name is (4S)-2',7'-dibromo-4'-fluorospiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine.

Molecular Properties

Compound Name(4S)-2',7'-dibromo-4'-fluorospiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
PubChem CID58466118
Molecular FormulaC15H9Br2FN2O2
Molecular Weight428.06 g/mol
Exact Mass425.90
IUPAC Name(4S)-2',7'-dibromo-4'-fluorospiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
SMILESNC1=N[C@@]2(CO1)c1cc(Br)ccc1Oc1c(F)cc(Br)cc12
InChIInChI=1S/C15H9Br2FN2O2/c16-7-1-2-12-9(3-7)15(6-21-14(19)20-15)10-4-8(17)5-11(18)13(10)22-12/h1-5H,6H2,(H2,19,20)/t15-/m0/s1
InChIKeyPYWROVYLUJRCDJ-HNNXBMFYSA-N
XLogP4.04
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.06
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-2',7'-dibromo-4'-fluorospiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The IUPAC name of (4S)-2',7'-dibromo-4'-fluorospiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine (CID 58466118) is (4S)-2',7'-dibromo-4'-fluorospiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine.
What is the SMILES notation for (4S)-2',7'-dibromo-4'-fluorospiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The canonical SMILES for (4S)-2',7'-dibromo-4'-fluorospiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine is NC1=N[C@@]2(CO1)c1cc(Br)ccc1Oc1c(F)cc(Br)cc12.
What is the InChIKey of (4S)-2',7'-dibromo-4'-fluorospiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The InChIKey is PYWROVYLUJRCDJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H9Br2FN2O2/c16-7-1-2-12-9(3-7)15(6-21-14(19)20-15)10-4-8(17)5-11(18)13(10)22-12/h1-5H,6H2,(H2,19,20)/t15-/m0/s1.
What are the key properties of (4S)-2',7'-dibromo-4'-fluorospiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
(4S)-2',7'-dibromo-4'-fluorospiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine has a molecular weight of 428.06 g/mol, XLogP of 4.04, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2',7'-dibromo-4'-fluorospiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine is sourced from PubChem (CID 58466118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).