ethane;(6Z)-3-(4-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,7-dihydro-2H-imidazo[1,2-a]imidazol-5-one

C25H26FN5O2 — CID 143760379

IUPACethane;(6Z)-3-(4-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,7-dihydro-2H-imidazo[1,2-a]imidazol-5-one
SMILESCC.COc1cc(/C=c2\[nH]c3n(c2=O)C(c2ccc(F)cc2)CN=3)ccc1-n1cnc(C)c1
InChIInChI=1S/C23H20FN5O2.C2H6/c1-14-12-28(13-26-14)19-8-3-15(10-21(19)31-2)9-18-22(30)29-20(11-25-23(29)27-18)16-4-6-17(24)7-5-16;1-2/h3-10,12-13,20H,11H2,1-2H3,(H,25,27);1-2H3/b18-9-;
InChIKeyNZKCOTICHAZFAS-NAIZSXBXSA-N
MW447.51 g/mol
LogP2.90
Rot. Bonds4

About ethane;(6Z)-3-(4-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,7-dihydro-2H-imidazo[1,2-a]imidazol-5-one

ethane;(6Z)-3-(4-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,7-dihydro-2H-imidazo[1,2-a]imidazol-5-one (PubChem CID 143760379) has the molecular formula C25H26FN5O2 and a molecular weight of 447.51 g/mol. Its IUPAC name is ethane;(6Z)-3-(4-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,7-dihydro-2H-imidazo[1,2-a]imidazol-5-one.

Molecular Properties

Compound Nameethane;(6Z)-3-(4-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,7-dihydro-2H-imidazo[1,2-a]imidazol-5-one
PubChem CID143760379
Molecular FormulaC25H26FN5O2
Molecular Weight447.51 g/mol
Exact Mass447.21
IUPAC Nameethane;(6Z)-3-(4-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,7-dihydro-2H-imidazo[1,2-a]imidazol-5-one
SMILESCC.COc1cc(/C=c2\[nH]c3n(c2=O)C(c2ccc(F)cc2)CN=3)ccc1-n1cnc(C)c1
InChIInChI=1S/C23H20FN5O2.C2H6/c1-14-12-28(13-26-14)19-8-3-15(10-21(19)31-2)9-18-22(30)29-20(11-25-23(29)27-18)16-4-6-17(24)7-5-16;1-2/h3-10,12-13,20H,11H2,1-2H3,(H,25,27);1-2H3/b18-9-;
InChIKeyNZKCOTICHAZFAS-NAIZSXBXSA-N
XLogP2.90
TPSA77.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethane;(6Z)-3-(4-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,7-dihydro-2H-imidazo[1,2-a]imidazol-5-one with MolForge

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Related Compounds

5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-methyl-6,7-dihydro-1H-imidazo[1,2-a]pyrimidin-3-one
CID 74402818
(5S)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7-tetrahydroindolizin-3-one
CID 67461409
(1R,3Z,6S,8aR)-6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one;(1S,3Z,6S,8aR)-6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one
CID 159867183
6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,2-trimethyl-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 74402066
(4R,7E,9aS)-4-(4-fluorophenyl)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,4,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-6-one
CID 24781613
4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,7,8-tetrahydro-2H-pyrimido[1,2-b]oxazine
CID 74395127
(5R)-5-(4-fluorophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 59299690
1-(4-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7-tetrahydroindolizin-5-one
CID 66961089
(3S,6E,8aS)-3-(3,5-difluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one
CID 24780734
(2Z,5S)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-propyl-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-3-one
CID 70265777
(9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,1'-cyclopropane]
CID 42610466
1-[(4-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6-dimethylpiperidin-2-one
CID 66961251

Frequently Asked Questions

What is the IUPAC name of ethane;(6Z)-3-(4-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,7-dihydro-2H-imidazo[1,2-a]imidazol-5-one?
The IUPAC name of ethane;(6Z)-3-(4-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,7-dihydro-2H-imidazo[1,2-a]imidazol-5-one (CID 143760379) is ethane;(6Z)-3-(4-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,7-dihydro-2H-imidazo[1,2-a]imidazol-5-one.
What is the SMILES notation for ethane;(6Z)-3-(4-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,7-dihydro-2H-imidazo[1,2-a]imidazol-5-one?
The canonical SMILES for ethane;(6Z)-3-(4-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,7-dihydro-2H-imidazo[1,2-a]imidazol-5-one is CC.COc1cc(/C=c2\[nH]c3n(c2=O)C(c2ccc(F)cc2)CN=3)ccc1-n1cnc(C)c1.
What is the InChIKey of ethane;(6Z)-3-(4-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,7-dihydro-2H-imidazo[1,2-a]imidazol-5-one?
The InChIKey is NZKCOTICHAZFAS-NAIZSXBXSA-N. The full InChI is InChI=1S/C23H20FN5O2.C2H6/c1-14-12-28(13-26-14)19-8-3-15(10-21(19)31-2)9-18-22(30)29-20(11-25-23(29)27-18)16-4-6-17(24)7-5-16;1-2/h3-10,12-13,20H,11H2,1-2H3,(H,25,27);1-2H3/b18-9-;.
What are the key properties of ethane;(6Z)-3-(4-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,7-dihydro-2H-imidazo[1,2-a]imidazol-5-one?
ethane;(6Z)-3-(4-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,7-dihydro-2H-imidazo[1,2-a]imidazol-5-one has a molecular weight of 447.51 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(6Z)-3-(4-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,7-dihydro-2H-imidazo[1,2-a]imidazol-5-one is sourced from PubChem (CID 143760379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).