pentafluoro-[4-[(9E)-9-[[4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,1'-cyclopropane]-4-yl]phenyl]-λ6-sulfane

C26H25F5N4OS — CID 87945357

IUPACpentafluoro-[4-[(9E)-9-[[4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,1'-cyclopropane]-4-yl]phenyl]-λ6-sulfane
SMILESCc1cn(-c2ccc(/C=C3\CC4(CC4)CN4C3=NOCC4c3ccc(S(F)(F)(F)(F)F)cc3)cc2)cn1
InChIInChI=1S/C26H25F5N4OS/c1-18-14-34(17-32-18)22-6-2-19(3-7-22)12-21-13-26(10-11-26)16-35-24(15-36-33-25(21)35)20-4-8-23(9-5-20)37(27,28,29,30)31/h2-9,12,14,17,24H,10-11,13,15-16H2,1H3/b21-12+
InChIKeySZBNKXQLNCTWRR-CIAFOILYSA-N
MW536.57 g/mol
LogP7.79
Rot. Bonds4

About pentafluoro-[4-[(9E)-9-[[4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,1'-cyclopropane]-4-yl]phenyl]-λ6-sulfane

pentafluoro-[4-[(9E)-9-[[4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,1'-cyclopropane]-4-yl]phenyl]-λ6-sulfane (PubChem CID 87945357) has the molecular formula C26H25F5N4OS and a molecular weight of 536.57 g/mol. Its IUPAC name is pentafluoro-[4-[(9E)-9-[[4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,1'-cyclopropane]-4-yl]phenyl]-λ6-sulfane.

Molecular Properties

Compound Namepentafluoro-[4-[(9E)-9-[[4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,1'-cyclopropane]-4-yl]phenyl]-λ6-sulfane
PubChem CID87945357
Molecular FormulaC26H25F5N4OS
Molecular Weight536.57 g/mol
Exact Mass536.17
IUPAC Namepentafluoro-[4-[(9E)-9-[[4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,1'-cyclopropane]-4-yl]phenyl]-λ6-sulfane
SMILESCc1cn(-c2ccc(/C=C3\CC4(CC4)CN4C3=NOCC4c3ccc(S(F)(F)(F)(F)F)cc3)cc2)cn1
InChIInChI=1S/C26H25F5N4OS/c1-18-14-34(17-32-18)22-6-2-19(3-7-22)12-21-13-26(10-11-26)16-35-24(15-36-33-25(21)35)20-4-8-23(9-5-20)37(27,28,29,30)31/h2-9,12,14,17,24H,10-11,13,15-16H2,1H3/b21-12+
InChIKeySZBNKXQLNCTWRR-CIAFOILYSA-N
XLogP7.79
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.57
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze pentafluoro-[4-[(9E)-9-[[4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,1'-cyclopropane]-4-yl]phenyl]-λ6-sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of pentafluoro-[4-[(9E)-9-[[4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,1'-cyclopropane]-4-yl]phenyl]-λ6-sulfane?
The IUPAC name of pentafluoro-[4-[(9E)-9-[[4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,1'-cyclopropane]-4-yl]phenyl]-λ6-sulfane (CID 87945357) is pentafluoro-[4-[(9E)-9-[[4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,1'-cyclopropane]-4-yl]phenyl]-λ6-sulfane.
What is the SMILES notation for pentafluoro-[4-[(9E)-9-[[4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,1'-cyclopropane]-4-yl]phenyl]-λ6-sulfane?
The canonical SMILES for pentafluoro-[4-[(9E)-9-[[4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,1'-cyclopropane]-4-yl]phenyl]-λ6-sulfane is Cc1cn(-c2ccc(/C=C3\CC4(CC4)CN4C3=NOCC4c3ccc(S(F)(F)(F)(F)F)cc3)cc2)cn1.
What is the InChIKey of pentafluoro-[4-[(9E)-9-[[4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,1'-cyclopropane]-4-yl]phenyl]-λ6-sulfane?
The InChIKey is SZBNKXQLNCTWRR-CIAFOILYSA-N. The full InChI is InChI=1S/C26H25F5N4OS/c1-18-14-34(17-32-18)22-6-2-19(3-7-22)12-21-13-26(10-11-26)16-35-24(15-36-33-25(21)35)20-4-8-23(9-5-20)37(27,28,29,30)31/h2-9,12,14,17,24H,10-11,13,15-16H2,1H3/b21-12+.
What are the key properties of pentafluoro-[4-[(9E)-9-[[4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,1'-cyclopropane]-4-yl]phenyl]-λ6-sulfane?
pentafluoro-[4-[(9E)-9-[[4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,1'-cyclopropane]-4-yl]phenyl]-λ6-sulfane has a molecular weight of 536.57 g/mol, XLogP of 7.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentafluoro-[4-[(9E)-9-[[4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,1'-cyclopropane]-4-yl]phenyl]-λ6-sulfane is sourced from PubChem (CID 87945357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).