(4S,6'S)-6-fluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6'-methylspiro[2,3-dihydrochromene-4,3'-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine]

C26H25FN4O4 — CID 91607243

IUPAC(4S,6'S)-6-fluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6'-methylspiro[2,3-dihydrochromene-4,3'-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine]
SMILESCOc1cc(C=C2O[C@@H](C)CN3C2=NO[C@]32CCOc3ccc(F)cc32)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H25FN4O4/c1-16-13-30(15-28-16)21-6-4-18(10-23(21)32-3)11-24-25-29-35-26(31(25)14-17(2)34-24)8-9-33-22-7-5-19(27)12-20(22)26/h4-7,10-13,15,17H,8-9,14H2,1-3H3/t17-,26-/m0/s1
InChIKeyJMSVYLLERPYDBB-QLXKLKPCSA-N
MW476.51 g/mol
LogP4.37
Rot. Bonds3

About (4S,6'S)-6-fluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6'-methylspiro[2,3-dihydrochromene-4,3'-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine]

(4S,6'S)-6-fluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6'-methylspiro[2,3-dihydrochromene-4,3'-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine] (PubChem CID 91607243) has the molecular formula C26H25FN4O4 and a molecular weight of 476.51 g/mol. Its IUPAC name is (4S,6'S)-6-fluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6'-methylspiro[2,3-dihydrochromene-4,3'-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine].

Molecular Properties

Compound Name(4S,6'S)-6-fluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6'-methylspiro[2,3-dihydrochromene-4,3'-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine]
PubChem CID91607243
Molecular FormulaC26H25FN4O4
Molecular Weight476.51 g/mol
Exact Mass476.19
IUPAC Name(4S,6'S)-6-fluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6'-methylspiro[2,3-dihydrochromene-4,3'-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine]
SMILESCOc1cc(C=C2O[C@@H](C)CN3C2=NO[C@]32CCOc3ccc(F)cc32)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H25FN4O4/c1-16-13-30(15-28-16)21-6-4-18(10-23(21)32-3)11-24-25-29-35-26(31(25)14-17(2)34-24)8-9-33-22-7-5-19(27)12-20(22)26/h4-7,10-13,15,17H,8-9,14H2,1-3H3/t17-,26-/m0/s1
InChIKeyJMSVYLLERPYDBB-QLXKLKPCSA-N
XLogP4.37
TPSA70.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (4S,6'S)-6-fluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6'-methylspiro[2,3-dihydrochromene-4,3'-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine] with MolForge

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Related Compounds

(3R,6R)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,6-dimethyl-3-(4-methylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine
CID 90819602
3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,6-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-2-one
CID 74394599
(8'E)-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2,3-dihydrochromene-4,3'-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine]
CID 25145701
6,8-difluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2,3-dihydrochromene-4,3'-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine]
CID 67546006
(8'Z)-6-fluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[1,2-dihydroindene-3,3'-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine]
CID 59502188
[(8Z)-3-(2,4-difluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol
CID 58476385
1-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-4-(3,4,5-trifluorophenyl)-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]ethanol
CID 25143208
(2S)-1-[(4R)-6-fluoro-3'-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]spiro[2,3-dihydrochromene-4,5'-4H-1,2-oxazole]-4'-yl]propan-2-ol
CID 59502154
(9Z)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine
CID 90045705
(3S,7Z)-3-(4-fluorophenyl)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-4,5-dihydro-3aH-pyrano[3,4-c][1,2]oxazole
CID 25143879
(8E)-3-(3,4-difluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine
CID 58476528
[(8Z)-3-(3-fluoro-5-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol
CID 90242855

Frequently Asked Questions

What is the IUPAC name of (4S,6'S)-6-fluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6'-methylspiro[2,3-dihydrochromene-4,3'-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine]?
The IUPAC name of (4S,6'S)-6-fluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6'-methylspiro[2,3-dihydrochromene-4,3'-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine] (CID 91607243) is (4S,6'S)-6-fluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6'-methylspiro[2,3-dihydrochromene-4,3'-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine].
What is the SMILES notation for (4S,6'S)-6-fluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6'-methylspiro[2,3-dihydrochromene-4,3'-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine]?
The canonical SMILES for (4S,6'S)-6-fluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6'-methylspiro[2,3-dihydrochromene-4,3'-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine] is COc1cc(C=C2O[C@@H](C)CN3C2=NO[C@]32CCOc3ccc(F)cc32)ccc1-n1cnc(C)c1.
What is the InChIKey of (4S,6'S)-6-fluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6'-methylspiro[2,3-dihydrochromene-4,3'-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine]?
The InChIKey is JMSVYLLERPYDBB-QLXKLKPCSA-N. The full InChI is InChI=1S/C26H25FN4O4/c1-16-13-30(15-28-16)21-6-4-18(10-23(21)32-3)11-24-25-29-35-26(31(25)14-17(2)34-24)8-9-33-22-7-5-19(27)12-20(22)26/h4-7,10-13,15,17H,8-9,14H2,1-3H3/t17-,26-/m0/s1.
What are the key properties of (4S,6'S)-6-fluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6'-methylspiro[2,3-dihydrochromene-4,3'-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine]?
(4S,6'S)-6-fluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6'-methylspiro[2,3-dihydrochromene-4,3'-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine] has a molecular weight of 476.51 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6'S)-6-fluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6'-methylspiro[2,3-dihydrochromene-4,3'-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine] is sourced from PubChem (CID 91607243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).