(4S)-7'-bromo-8'-fluoro-3-[3-(fluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]spiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-one

C18H12BrF5N2O4 — CID 166499539

IUPAC(4S)-7'-bromo-8'-fluoro-3-[3-(fluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]spiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-one
SMILESO=C1OC[C@@]2(CCOc3c2ccc(Br)c3F)N1c1ncc(C(F)(F)F)cc1OCF
InChIInChI=1S/C18H12BrF5N2O4/c19-11-2-1-10-14(13(11)21)28-4-3-17(10)7-29-16(27)26(17)15-12(30-8-20)5-9(6-25-15)18(22,23)24/h1-2,5-6H,3-4,7-8H2/t17-/m1/s1
InChIKeySKIIUSOUVRTTHK-QGZVFWFLSA-N
MW495.20 g/mol
LogP4.94
Rot. Bonds3

About (4S)-7'-bromo-8'-fluoro-3-[3-(fluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]spiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-one

(4S)-7'-bromo-8'-fluoro-3-[3-(fluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]spiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-one (PubChem CID 166499539) has the molecular formula C18H12BrF5N2O4 and a molecular weight of 495.20 g/mol. Its IUPAC name is (4S)-7'-bromo-8'-fluoro-3-[3-(fluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]spiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-one.

Molecular Properties

Compound Name(4S)-7'-bromo-8'-fluoro-3-[3-(fluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]spiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-one
PubChem CID166499539
Molecular FormulaC18H12BrF5N2O4
Molecular Weight495.20 g/mol
Exact Mass493.99
IUPAC Name(4S)-7'-bromo-8'-fluoro-3-[3-(fluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]spiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-one
SMILESO=C1OC[C@@]2(CCOc3c2ccc(Br)c3F)N1c1ncc(C(F)(F)F)cc1OCF
InChIInChI=1S/C18H12BrF5N2O4/c19-11-2-1-10-14(13(11)21)28-4-3-17(10)7-29-16(27)26(17)15-12(30-8-20)5-9(6-25-15)18(22,23)24/h1-2,5-6H,3-4,7-8H2/t17-/m1/s1
InChIKeySKIIUSOUVRTTHK-QGZVFWFLSA-N
XLogP4.94
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.20
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S)-7'-bromo-8'-fluoro-3-[3-(fluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]spiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-7'-bromo-8'-fluoro-3-[3-(fluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]spiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-one?
The IUPAC name of (4S)-7'-bromo-8'-fluoro-3-[3-(fluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]spiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-one (CID 166499539) is (4S)-7'-bromo-8'-fluoro-3-[3-(fluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]spiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-one.
What is the SMILES notation for (4S)-7'-bromo-8'-fluoro-3-[3-(fluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]spiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-one?
The canonical SMILES for (4S)-7'-bromo-8'-fluoro-3-[3-(fluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]spiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-one is O=C1OC[C@@]2(CCOc3c2ccc(Br)c3F)N1c1ncc(C(F)(F)F)cc1OCF.
What is the InChIKey of (4S)-7'-bromo-8'-fluoro-3-[3-(fluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]spiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-one?
The InChIKey is SKIIUSOUVRTTHK-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H12BrF5N2O4/c19-11-2-1-10-14(13(11)21)28-4-3-17(10)7-29-16(27)26(17)15-12(30-8-20)5-9(6-25-15)18(22,23)24/h1-2,5-6H,3-4,7-8H2/t17-/m1/s1.
What are the key properties of (4S)-7'-bromo-8'-fluoro-3-[3-(fluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]spiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-one?
(4S)-7'-bromo-8'-fluoro-3-[3-(fluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]spiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-one has a molecular weight of 495.20 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7'-bromo-8'-fluoro-3-[3-(fluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]spiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-one is sourced from PubChem (CID 166499539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).