(8'E)-6,8-difluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1'-methylspiro[2,3-dihydrochromene-4,3'-5,6,7,8a-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine]

C27H28F2N4O3 — CID 70281803

About (8'E)-6,8-difluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1'-methylspiro[2,3-dihydrochromene-4,3'-5,6,7,8a-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine]

(8'E)-6,8-difluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1'-methylspiro[2,3-dihydrochromene-4,3'-5,6,7,8a-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine] (PubChem CID 70281803) has the molecular formula C27H28F2N4O3 and a molecular weight of 494.54 g/mol. Its IUPAC name is (8'E)-6,8-difluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1'-methylspiro[2,3-dihydrochromene-4,3'-5,6,7,8a-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine].

Molecular Properties

• Compound Name: (8'E)-6,8-difluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1'-methylspiro[2,3-dihydrochromene-4,3'-5,6,7,8a-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine]
• PubChem CID: 70281803
• Molecular Formula: C27H28F2N4O3
• Molecular Weight: 494.54 g/mol
• Exact Mass: 494.21
• IUPAC Name: (8'E)-6,8-difluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1'-methylspiro[2,3-dihydrochromene-4,3'-5,6,7,8a-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine]
• SMILES: COc1cc(/C=C2\CCCN3C2N(C)OC32CCOc3c(F)cc(F)cc32)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C27H28F2N4O3/c1-17-15-32(16-30-17)23-7-6-18(12-24(23)34-3)11-19-5-4-9-33-26(19)31(2)36-27(33)8-10-35-25-21(27)13-20(28)14-22(25)29/h6-7,11-16,26H,4-5,8-10H2,1-3H3/b19-11+
• InChIKey: ABRNWOVBFWPNEL-YBFXNURJSA-N
• XLogP: 4.79
• TPSA: 51.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.54
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (8'E)-6,8-difluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1'-methylspiro[2,3-dihydrochromene-4,3'-5,6,7,8a-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine]?

The IUPAC name of (8'E)-6,8-difluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1'-methylspiro[2,3-dihydrochromene-4,3'-5,6,7,8a-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine] (CID 70281803) is (8'E)-6,8-difluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1'-methylspiro[2,3-dihydrochromene-4,3'-5,6,7,8a-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine].

What is the SMILES notation for (8'E)-6,8-difluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1'-methylspiro[2,3-dihydrochromene-4,3'-5,6,7,8a-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine]?

The canonical SMILES for (8'E)-6,8-difluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1'-methylspiro[2,3-dihydrochromene-4,3'-5,6,7,8a-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine] is COc1cc(/C=C2\CCCN3C2N(C)OC32CCOc3c(F)cc(F)cc32)ccc1-n1cnc(C)c1.

What is the InChIKey of (8'E)-6,8-difluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1'-methylspiro[2,3-dihydrochromene-4,3'-5,6,7,8a-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine]?

The InChIKey is ABRNWOVBFWPNEL-YBFXNURJSA-N. The full InChI is InChI=1S/C27H28F2N4O3/c1-17-15-32(16-30-17)23-7-6-18(12-24(23)34-3)11-19-5-4-9-33-26(19)31(2)36-27(33)8-10-35-25-21(27)13-20(28)14-22(25)29/h6-7,11-16,26H,4-5,8-10H2,1-3H3/b19-11+.

What are the key properties of (8'E)-6,8-difluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1'-methylspiro[2,3-dihydrochromene-4,3'-5,6,7,8a-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine]?

(8'E)-6,8-difluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1'-methylspiro[2,3-dihydrochromene-4,3'-5,6,7,8a-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine] has a molecular weight of 494.54 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8'E)-6,8-difluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1'-methylspiro[2,3-dihydrochromene-4,3'-5,6,7,8a-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine] is sourced from PubChem (CID 70281803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).