(3Z,6R,9aS)-6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one

C26H26FN3O3 — CID 16738888

IUPAC(3Z,6R,9aS)-6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one
SMILESCOc1cc(/C=C2\OC[C@@H]3CCC[C@H](c4ccc(F)cc4)N3C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H26FN3O3/c1-17-14-29(16-28-17)23-11-6-18(12-24(23)32-2)13-25-26(31)30-21(15-33-25)4-3-5-22(30)19-7-9-20(27)10-8-19/h6-14,16,21-22H,3-5,15H2,1-2H3/b25-13-/t21-,22+/m0/s1
InChIKeyPCYFATWBGYHQBI-BOLJMQTPSA-N
MW447.51 g/mol
LogP4.82
Rot. Bonds4

About (3Z,6R,9aS)-6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one

(3Z,6R,9aS)-6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one (PubChem CID 16738888) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is (3Z,6R,9aS)-6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one.

Molecular Properties

Compound Name(3Z,6R,9aS)-6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one
PubChem CID16738888
Molecular FormulaC26H26FN3O3
Molecular Weight447.51 g/mol
Exact Mass447.20
IUPAC Name(3Z,6R,9aS)-6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one
SMILESCOc1cc(/C=C2\OC[C@@H]3CCC[C@H](c4ccc(F)cc4)N3C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H26FN3O3/c1-17-14-29(16-28-17)23-11-6-18(12-24(23)32-2)13-25-26(31)30-21(15-33-25)4-3-5-22(30)19-7-9-20(27)10-8-19/h6-14,16,21-22H,3-5,15H2,1-2H3/b25-13-/t21-,22+/m0/s1
InChIKeyPCYFATWBGYHQBI-BOLJMQTPSA-N
XLogP4.82
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3Z,6R,9aS)-6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z,6R,9aS)-6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one?
The IUPAC name of (3Z,6R,9aS)-6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one (CID 16738888) is (3Z,6R,9aS)-6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one.
What is the SMILES notation for (3Z,6R,9aS)-6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one?
The canonical SMILES for (3Z,6R,9aS)-6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one is COc1cc(/C=C2\OC[C@@H]3CCC[C@H](c4ccc(F)cc4)N3C2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of (3Z,6R,9aS)-6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one?
The InChIKey is PCYFATWBGYHQBI-BOLJMQTPSA-N. The full InChI is InChI=1S/C26H26FN3O3/c1-17-14-29(16-28-17)23-11-6-18(12-24(23)32-2)13-25-26(31)30-21(15-33-25)4-3-5-22(30)19-7-9-20(27)10-8-19/h6-14,16,21-22H,3-5,15H2,1-2H3/b25-13-/t21-,22+/m0/s1.
What are the key properties of (3Z,6R,9aS)-6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one?
(3Z,6R,9aS)-6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one has a molecular weight of 447.51 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6R,9aS)-6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one is sourced from PubChem (CID 16738888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).