(4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[4,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclohexane]

C31H34F2N4O2 — CID 58548887

About (4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[4,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclohexane]

(4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[4,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclohexane] (PubChem CID 58548887) has the molecular formula C31H34F2N4O2 and a molecular weight of 532.64 g/mol. Its IUPAC name is (4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[4,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclohexane].

Molecular Properties

• Compound Name: (4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[4,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclohexane]
• PubChem CID: 58548887
• Molecular Formula: C31H34F2N4O2
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.26
• IUPAC Name: (4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[4,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclohexane]
• SMILES: COc1cc(/C=C2\CCCN3C2=NOC2(CCCCC2)[C@@H]3c2cc(F)c(C)c(F)c2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C31H34F2N4O2/c1-20-18-36(19-34-20)27-10-9-22(15-28(27)38-3)14-23-8-7-13-37-29(24-16-25(32)21(2)26(33)17-24)31(39-35-30(23)37)11-5-4-6-12-31/h9-10,14-19,29H,4-8,11-13H2,1-3H3/b23-14+/t29-/m0/s1
• InChIKey: MKUZOUKKUHKGEJ-NDHMKERHSA-N
• XLogP: 7.04
• TPSA: 51.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[4,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclohexane]?

The IUPAC name of (4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[4,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclohexane] (CID 58548887) is (4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[4,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclohexane].

What is the SMILES notation for (4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[4,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclohexane]?

The canonical SMILES for (4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[4,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclohexane] is COc1cc(/C=C2\CCCN3C2=NOC2(CCCCC2)[C@@H]3c2cc(F)c(C)c(F)c2)ccc1-n1cnc(C)c1.

What is the InChIKey of (4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[4,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclohexane]?

The InChIKey is MKUZOUKKUHKGEJ-NDHMKERHSA-N. The full InChI is InChI=1S/C31H34F2N4O2/c1-20-18-36(19-34-20)27-10-9-22(15-28(27)38-3)14-23-8-7-13-37-29(24-16-25(32)21(2)26(33)17-24)31(39-35-30(23)37)11-5-4-6-12-31/h9-10,14-19,29H,4-8,11-13H2,1-3H3/b23-14+/t29-/m0/s1.

What are the key properties of (4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[4,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclohexane]?

(4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[4,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclohexane] has a molecular weight of 532.64 g/mol, XLogP of 7.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[4,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclohexane] is sourced from PubChem (CID 58548887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).