(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

C26H23F2N3O4 — CID 91100080

IUPAC(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
SMILESCOc1cc(C=C2O[C@@H](C)[C@H]3COC=C(c4ccc(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H23F2N3O4/c1-15-11-30(14-29-15)21-7-4-17(8-24(21)33-3)9-25-26(32)31-22(16(2)35-25)12-34-13-23(31)18-5-6-19(27)20(28)10-18/h4-11,13-14,16,22H,12H2,1-3H3/t16-,22+/m0/s1
InChIKeyFTRUYQKPNNKWQX-KSFYIVLOSA-N
MW479.48 g/mol
LogP4.45
Rot. Bonds4

About (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

(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 (PubChem CID 91100080) has the molecular formula C26H23F2N3O4 and a molecular weight of 479.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91100080
Molecular FormulaC26H23F2N3O4
Molecular Weight479.48 g/mol
Exact Mass479.17
IUPAC Name(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
SMILESCOc1cc(C=C2O[C@@H](C)[C@H]3COC=C(c4ccc(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H23F2N3O4/c1-15-11-30(14-29-15)21-7-4-17(8-24(21)33-3)9-25-26(32)31-22(16(2)35-25)12-34-13-23(31)18-5-6-19(27)20(28)10-18/h4-11,13-14,16,22H,12H2,1-3H3/t16-,22+/m0/s1
InChIKeyFTRUYQKPNNKWQX-KSFYIVLOSA-N
XLogP4.45
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
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
(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
(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
(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
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
(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
(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
(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
(5S,8R)-5-(3,4-difluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 91101991
(3R,6E)-3-(3,4-difluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one
CID 67463343
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(C=C2O[C@@H](C)[C@H]3COC=C(c4ccc(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of (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?
The InChIKey is FTRUYQKPNNKWQX-KSFYIVLOSA-N. The full InChI is InChI=1S/C26H23F2N3O4/c1-15-11-30(14-29-15)21-7-4-17(8-24(21)33-3)9-25-26(32)31-22(16(2)35-25)12-34-13-23(31)18-5-6-19(27)20(28)10-18/h4-11,13-14,16,22H,12H2,1-3H3/t16-,22+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 479.48 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91100080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).