6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1'-methyl-1'-oxidospiro[1H-indole-3,4'-piperidin-1-ium]-2-one

C28H25FN2O3 — CID 127031152

IUPAC6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1'-methyl-1'-oxidospiro[1H-indole-3,4'-piperidin-1-ium]-2-one
SMILESC[N+]1([O-])CCC2(CC1)C(=O)Nc1cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc12
InChIInChI=1S/C28H25FN2O3/c1-31(33)12-10-28(11-13-31)24-9-6-18(15-25(24)30-27(28)32)14-23-21-5-3-2-4-19(21)17-34-26-16-20(29)7-8-22(23)26/h2-9,14-16H,10-13,17H2,1H3,(H,30,32)/b23-14+
InChIKeySPOXLGWYPOBCPZ-OEAKJJBVSA-N
MW456.52 g/mol
LogP5.24
Rot. Bonds1

About 6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1'-methyl-1'-oxidospiro[1H-indole-3,4'-piperidin-1-ium]-2-one

6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1'-methyl-1'-oxidospiro[1H-indole-3,4'-piperidin-1-ium]-2-one (PubChem CID 127031152) has the molecular formula C28H25FN2O3 and a molecular weight of 456.52 g/mol. Its IUPAC name is 6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1'-methyl-1'-oxidospiro[1H-indole-3,4'-piperidin-1-ium]-2-one.

Molecular Properties

Compound Name6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1'-methyl-1'-oxidospiro[1H-indole-3,4'-piperidin-1-ium]-2-one
PubChem CID127031152
Molecular FormulaC28H25FN2O3
Molecular Weight456.52 g/mol
Exact Mass456.18
IUPAC Name6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1'-methyl-1'-oxidospiro[1H-indole-3,4'-piperidin-1-ium]-2-one
SMILESC[N+]1([O-])CCC2(CC1)C(=O)Nc1cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc12
InChIInChI=1S/C28H25FN2O3/c1-31(33)12-10-28(11-13-31)24-9-6-18(15-25(24)30-27(28)32)14-23-21-5-3-2-4-19(21)17-34-26-16-20(29)7-8-22(23)26/h2-9,14-16H,10-13,17H2,1H3,(H,30,32)/b23-14+
InChIKeySPOXLGWYPOBCPZ-OEAKJJBVSA-N
XLogP5.24
TPSA61.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.52
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1'-methyl-1'-oxidospiro[1H-indole-3,4'-piperidin-1-ium]-2-one?
The IUPAC name of 6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1'-methyl-1'-oxidospiro[1H-indole-3,4'-piperidin-1-ium]-2-one (CID 127031152) is 6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1'-methyl-1'-oxidospiro[1H-indole-3,4'-piperidin-1-ium]-2-one.
What is the SMILES notation for 6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1'-methyl-1'-oxidospiro[1H-indole-3,4'-piperidin-1-ium]-2-one?
The canonical SMILES for 6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1'-methyl-1'-oxidospiro[1H-indole-3,4'-piperidin-1-ium]-2-one is C[N+]1([O-])CCC2(CC1)C(=O)Nc1cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc12.
What is the InChIKey of 6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1'-methyl-1'-oxidospiro[1H-indole-3,4'-piperidin-1-ium]-2-one?
The InChIKey is SPOXLGWYPOBCPZ-OEAKJJBVSA-N. The full InChI is InChI=1S/C28H25FN2O3/c1-31(33)12-10-28(11-13-31)24-9-6-18(15-25(24)30-27(28)32)14-23-21-5-3-2-4-19(21)17-34-26-16-20(29)7-8-22(23)26/h2-9,14-16H,10-13,17H2,1H3,(H,30,32)/b23-14+.
What are the key properties of 6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1'-methyl-1'-oxidospiro[1H-indole-3,4'-piperidin-1-ium]-2-one?
6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1'-methyl-1'-oxidospiro[1H-indole-3,4'-piperidin-1-ium]-2-one has a molecular weight of 456.52 g/mol, XLogP of 5.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1'-methyl-1'-oxidospiro[1H-indole-3,4'-piperidin-1-ium]-2-one is sourced from PubChem (CID 127031152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).