(4S,9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,6,7,8,9a-hexahydro-1H-pyrido[2,1-c][1,2,4]oxadiazine

C25H27FN4O2 — CID 70225320

IUPAC(4S,9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,6,7,8,9a-hexahydro-1H-pyrido[2,1-c][1,2,4]oxadiazine
SMILESCOc1cc(/C=C2\CCCN3C2NOC[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H27FN4O2/c1-17-14-29(16-27-17)22-10-5-18(13-24(22)31-2)12-20-4-3-11-30-23(15-32-28-25(20)30)19-6-8-21(26)9-7-19/h5-10,12-14,16,23,25,28H,3-4,11,15H2,1-2H3/b20-12+/t23-,25?/m1/s1
InChIKeyMRDDNUTURDVPEK-IQYUYDTKSA-N
MW434.52 g/mol
LogP4.41
Rot. Bonds4

About (4S,9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,6,7,8,9a-hexahydro-1H-pyrido[2,1-c][1,2,4]oxadiazine

(4S,9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,6,7,8,9a-hexahydro-1H-pyrido[2,1-c][1,2,4]oxadiazine (PubChem CID 70225320) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is (4S,9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,6,7,8,9a-hexahydro-1H-pyrido[2,1-c][1,2,4]oxadiazine.

Molecular Properties

Compound Name(4S,9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,6,7,8,9a-hexahydro-1H-pyrido[2,1-c][1,2,4]oxadiazine
PubChem CID70225320
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC Name(4S,9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,6,7,8,9a-hexahydro-1H-pyrido[2,1-c][1,2,4]oxadiazine
SMILESCOc1cc(/C=C2\CCCN3C2NOC[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H27FN4O2/c1-17-14-29(16-27-17)22-10-5-18(13-24(22)31-2)12-20-4-3-11-30-23(15-32-28-25(20)30)19-6-8-21(26)9-7-19/h5-10,12-14,16,23,25,28H,3-4,11,15H2,1-2H3/b20-12+/t23-,25?/m1/s1
InChIKeyMRDDNUTURDVPEK-IQYUYDTKSA-N
XLogP4.41
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S,9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,6,7,8,9a-hexahydro-1H-pyrido[2,1-c][1,2,4]oxadiazine with MolForge

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Related Compounds

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1-(4-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-phenyl-3,5,5a,7,8,9-hexahydro-2H-pyrido[1,2-b]diazepin-4-one
CID 90788319
ethene;(2E,4Z)-3-fluorohexa-2,4-diene;(E)-N-methoxy-1-[(3S,8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,5,6,7,8a-hexahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]ethanimine
CID 143988109
(4E,7aR)-11-(4-fluorophenyl)-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6,7,7a,8,9,10,11-octahydro-1H-pyrido[1,2-c][1,3]oxazonine
CID 143467364
(3R,10E)-3-(4-fluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine
CID 46216528
(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
(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-methyl-2,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 67678911
(2Z,5S)-8-ethyl-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,5,6,7,8a-hexahydroimidazo[1,2-a]pyrimidine
CID 25185044
(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
(4S)-4-[(4-fluorophenoxy)methyl]-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 123859186
(4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 123814568

Frequently Asked Questions

What is the IUPAC name of (4S,9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,6,7,8,9a-hexahydro-1H-pyrido[2,1-c][1,2,4]oxadiazine?
The IUPAC name of (4S,9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,6,7,8,9a-hexahydro-1H-pyrido[2,1-c][1,2,4]oxadiazine (CID 70225320) is (4S,9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,6,7,8,9a-hexahydro-1H-pyrido[2,1-c][1,2,4]oxadiazine.
What is the SMILES notation for (4S,9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,6,7,8,9a-hexahydro-1H-pyrido[2,1-c][1,2,4]oxadiazine?
The canonical SMILES for (4S,9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,6,7,8,9a-hexahydro-1H-pyrido[2,1-c][1,2,4]oxadiazine is COc1cc(/C=C2\CCCN3C2NOC[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(C)c1.
What is the InChIKey of (4S,9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,6,7,8,9a-hexahydro-1H-pyrido[2,1-c][1,2,4]oxadiazine?
The InChIKey is MRDDNUTURDVPEK-IQYUYDTKSA-N. The full InChI is InChI=1S/C25H27FN4O2/c1-17-14-29(16-27-17)22-10-5-18(13-24(22)31-2)12-20-4-3-11-30-23(15-32-28-25(20)30)19-6-8-21(26)9-7-19/h5-10,12-14,16,23,25,28H,3-4,11,15H2,1-2H3/b20-12+/t23-,25?/m1/s1.
What are the key properties of (4S,9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,6,7,8,9a-hexahydro-1H-pyrido[2,1-c][1,2,4]oxadiazine?
(4S,9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,6,7,8,9a-hexahydro-1H-pyrido[2,1-c][1,2,4]oxadiazine has a molecular weight of 434.52 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,6,7,8,9a-hexahydro-1H-pyrido[2,1-c][1,2,4]oxadiazine is sourced from PubChem (CID 70225320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).