(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-3,3'-oxane]

C30H32F2N4O3 — CID 58548916

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-3,3'-oxane]

(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-3,3'-oxane] (PubChem CID 58548916) has the molecular formula C30H32F2N4O3 and a molecular weight of 534.61 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-3,3'-oxane].

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-3,3'-oxane]
• PubChem CID: 58548916
• Molecular Formula: C30H32F2N4O3
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.24
• 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-3,3'-oxane]
• SMILES: COc1cc(/C=C2\CCCN3C2=NOC2(CCCOC2)[C@@H]3c2cc(F)c(C)c(F)c2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C30H32F2N4O3/c1-19-16-35(18-33-19)26-8-7-21(13-27(26)37-3)12-22-6-4-10-36-28(23-14-24(31)20(2)25(32)15-23)30(39-34-29(22)36)9-5-11-38-17-30/h7-8,12-16,18,28H,4-6,9-11,17H2,1-3H3/b22-12+/t28-,30?/m0/s1
• InChIKey: DXMMOSOVYVYSBF-DUIDMPEHSA-N
• XLogP: 5.89
• TPSA: 61.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-3,3'-oxane]?

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-3,3'-oxane] (CID 58548916) 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-3,3'-oxane].

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-3,3'-oxane]?

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-3,3'-oxane] is COc1cc(/C=C2\CCCN3C2=NOC2(CCCOC2)[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-3,3'-oxane]?

The InChIKey is DXMMOSOVYVYSBF-DUIDMPEHSA-N. The full InChI is InChI=1S/C30H32F2N4O3/c1-19-16-35(18-33-19)26-8-7-21(13-27(26)37-3)12-22-6-4-10-36-28(23-14-24(31)20(2)25(32)15-23)30(39-34-29(22)36)9-5-11-38-17-30/h7-8,12-16,18,28H,4-6,9-11,17H2,1-3H3/b22-12+/t28-,30?/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-3,3'-oxane]?

(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-3,3'-oxane] has a molecular weight of 534.61 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 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-3,3'-oxane] is sourced from PubChem (CID 58548916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).