(1S,3Z,9aR)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6-(3,4,5-trifluorophenyl)-9,9a-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-4-one

C26H22F3N3O4 — CID 53372445

IUPAC(1S,3Z,9aR)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6-(3,4,5-trifluorophenyl)-9,9a-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-4-one
SMILESCOc1cc(/C=C2\O[C@@H](C)[C@H]3COC=C(c4cc(F)c(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H22F3N3O4/c1-14-10-31(13-30-14)20-5-4-16(6-23(20)34-3)7-24-26(33)32-21(15(2)36-24)11-35-12-22(32)17-8-18(27)25(29)19(28)9-17/h4-10,12-13,15,21H,11H2,1-3H3/b24-7-/t15-,21+/m0/s1
InChIKeyUCJMSBIMDIJSGX-XZSMTENLSA-N
MW497.47 g/mol
LogP4.59
Rot. Bonds4

About (1S,3Z,9aR)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6-(3,4,5-trifluorophenyl)-9,9a-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-4-one

(1S,3Z,9aR)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6-(3,4,5-trifluorophenyl)-9,9a-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-4-one (PubChem CID 53372445) has the molecular formula C26H22F3N3O4 and a molecular weight of 497.47 g/mol. Its IUPAC name is (1S,3Z,9aR)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6-(3,4,5-trifluorophenyl)-9,9a-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-4-one.

Molecular Properties

Compound Name(1S,3Z,9aR)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6-(3,4,5-trifluorophenyl)-9,9a-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-4-one
PubChem CID53372445
Molecular FormulaC26H22F3N3O4
Molecular Weight497.47 g/mol
Exact Mass497.16
IUPAC Name(1S,3Z,9aR)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6-(3,4,5-trifluorophenyl)-9,9a-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-4-one
SMILESCOc1cc(/C=C2\O[C@@H](C)[C@H]3COC=C(c4cc(F)c(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H22F3N3O4/c1-14-10-31(13-30-14)20-5-4-16(6-23(20)34-3)7-24-26(33)32-21(15(2)36-24)11-35-12-22(32)17-8-18(27)25(29)19(28)9-17/h4-10,12-13,15,21H,11H2,1-3H3/b24-7-/t15-,21+/m0/s1
InChIKeyUCJMSBIMDIJSGX-XZSMTENLSA-N
XLogP4.59
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.47
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,3Z,9aR)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6-(3,4,5-trifluorophenyl)-9,9a-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-4-one with MolForge

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Related Compounds

(1S,9aR)-6-(3,4-difluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-9,9a-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-4-one
CID 91100080
(8aR)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one
CID 67379031
6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-9,9a-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-4-one
CID 91235984
(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
(2Z,6S)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methyl-4-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]morpholin-3-one
CID 16739018
(1R,3Z,6S,8aR)-6-(4-chlorophenyl)-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 59317665
(6S,9aR)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one
CID 90867734
4-[(1R,2R)-1-(3,4-difluorophenyl)-2-hydroxypropyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one
CID 69005968
(6S)-4-[(1S)-1-(2,6-difluoro-3-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one
CID 68719011
(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
(9Z)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine
CID 90045705
(3Z,6R,9aR)-6-(3,4-difluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7,9,9a-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-4-one
CID 16738743

Frequently Asked Questions

What is the IUPAC name of (1S,3Z,9aR)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6-(3,4,5-trifluorophenyl)-9,9a-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-4-one?
The IUPAC name of (1S,3Z,9aR)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6-(3,4,5-trifluorophenyl)-9,9a-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-4-one (CID 53372445) is (1S,3Z,9aR)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6-(3,4,5-trifluorophenyl)-9,9a-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-4-one.
What is the SMILES notation for (1S,3Z,9aR)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6-(3,4,5-trifluorophenyl)-9,9a-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-4-one?
The canonical SMILES for (1S,3Z,9aR)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6-(3,4,5-trifluorophenyl)-9,9a-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-4-one is COc1cc(/C=C2\O[C@@H](C)[C@H]3COC=C(c4cc(F)c(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of (1S,3Z,9aR)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6-(3,4,5-trifluorophenyl)-9,9a-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-4-one?
The InChIKey is UCJMSBIMDIJSGX-XZSMTENLSA-N. The full InChI is InChI=1S/C26H22F3N3O4/c1-14-10-31(13-30-14)20-5-4-16(6-23(20)34-3)7-24-26(33)32-21(15(2)36-24)11-35-12-22(32)17-8-18(27)25(29)19(28)9-17/h4-10,12-13,15,21H,11H2,1-3H3/b24-7-/t15-,21+/m0/s1.
What are the key properties of (1S,3Z,9aR)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6-(3,4,5-trifluorophenyl)-9,9a-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-4-one?
(1S,3Z,9aR)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6-(3,4,5-trifluorophenyl)-9,9a-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-4-one has a molecular weight of 497.47 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3Z,9aR)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6-(3,4,5-trifluorophenyl)-9,9a-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-4-one is sourced from PubChem (CID 53372445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).