(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

C29H34FN3O2 — CID 143467364

IUPAC(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
SMILESCOc1cc(/C=C2\CCC[C@@H]3CCCC(c4ccc(F)cc4)N3COC2)ccc1-n1cnc(C)c1
InChIInChI=1S/C29H34FN3O2/c1-21-17-32(19-31-21)28-14-9-22(16-29(28)34-2)15-23-5-3-6-26-7-4-8-27(33(26)20-35-18-23)24-10-12-25(30)13-11-24/h9-17,19,26-27H,3-8,18,20H2,1-2H3/b23-15+/t26-,27?/m1/s1
InChIKeyWXKZPYVYQLTMER-VGJFJKDISA-N
MW475.61 g/mol
LogP6.47
Rot. Bonds4

About (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

(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 (PubChem CID 143467364) has the molecular formula C29H34FN3O2 and a molecular weight of 475.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143467364
Molecular FormulaC29H34FN3O2
Molecular Weight475.61 g/mol
Exact Mass475.26
IUPAC Name(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
SMILESCOc1cc(/C=C2\CCC[C@@H]3CCCC(c4ccc(F)cc4)N3COC2)ccc1-n1cnc(C)c1
InChIInChI=1S/C29H34FN3O2/c1-21-17-32(19-31-21)28-14-9-22(16-29(28)34-2)15-23-5-3-6-26-7-4-8-27(33(26)20-35-18-23)24-10-12-25(30)13-11-24/h9-17,19,26-27H,3-8,18,20H2,1-2H3/b23-15+/t26-,27?/m1/s1
InChIKeyWXKZPYVYQLTMER-VGJFJKDISA-N
XLogP6.47
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(4-methoxyphenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one
CID 69072979
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
(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
(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
(6R,9aR)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one
CID 67461426
(2E,5S,8aS)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-(3,4,5-trifluorophenyl)-1,5,6,7,8,8a-hexahydroindolizin-3-one
CID 24781751
(5E)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-2-phenylpiperidine
CID 141128948
(3S,9aS)-3-(3,4-difluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one
CID 67461469
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(/C=C2\CCC[C@@H]3CCCC(c4ccc(F)cc4)N3COC2)ccc1-n1cnc(C)c1.
What is the InChIKey of (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?
The InChIKey is WXKZPYVYQLTMER-VGJFJKDISA-N. The full InChI is InChI=1S/C29H34FN3O2/c1-21-17-32(19-31-21)28-14-9-22(16-29(28)34-2)15-23-5-3-6-26-7-4-8-27(33(26)20-35-18-23)24-10-12-25(30)13-11-24/h9-17,19,26-27H,3-8,18,20H2,1-2H3/b23-15+/t26-,27?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 475.61 g/mol, XLogP of 6.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143467364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).