6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]spiro[1H-indole-3,4'-piperidine]-2-one;hydrochloride

C27H24ClFN2O2 — CID 127029885

IUPAC6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]spiro[1H-indole-3,4'-piperidine]-2-one;hydrochloride
SMILESCl.O=C1Nc2cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc2C12CCNCC2
InChIInChI=1S/C27H23FN2O2.ClH/c28-19-6-7-21-22(20-4-2-1-3-18(20)16-32-25(21)15-19)13-17-5-8-23-24(14-17)30-26(31)27(23)9-11-29-12-10-27;/h1-8,13-15,29H,9-12,16H2,(H,30,31);1H/b22-13+;
InChIKeyUDNYNGAZSRXBTA-PNAHYYPNSA-N
MW462.95 g/mol
LogP5.30
Rot. Bonds1

About 6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]spiro[1H-indole-3,4'-piperidine]-2-one;hydrochloride

6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]spiro[1H-indole-3,4'-piperidine]-2-one;hydrochloride (PubChem CID 127029885) has the molecular formula C27H24ClFN2O2 and a molecular weight of 462.95 g/mol. Its IUPAC name is 6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]spiro[1H-indole-3,4'-piperidine]-2-one;hydrochloride.

Molecular Properties

Compound Name6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]spiro[1H-indole-3,4'-piperidine]-2-one;hydrochloride
PubChem CID127029885
Molecular FormulaC27H24ClFN2O2
Molecular Weight462.95 g/mol
Exact Mass462.15
IUPAC Name6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]spiro[1H-indole-3,4'-piperidine]-2-one;hydrochloride
SMILESCl.O=C1Nc2cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc2C12CCNCC2
InChIInChI=1S/C27H23FN2O2.ClH/c28-19-6-7-21-22(20-4-2-1-3-18(20)16-32-25(21)15-19)13-17-5-8-23-24(14-17)30-26(31)27(23)9-11-29-12-10-27;/h1-8,13-15,29H,9-12,16H2,(H,30,31);1H/b22-13+;
InChIKeyUDNYNGAZSRXBTA-PNAHYYPNSA-N
XLogP5.30
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.95
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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]spiro[1H-indole-3,4'-piperidine]-2-one;hydrochloride?
The IUPAC name of 6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]spiro[1H-indole-3,4'-piperidine]-2-one;hydrochloride (CID 127029885) is 6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]spiro[1H-indole-3,4'-piperidine]-2-one;hydrochloride.
What is the SMILES notation for 6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]spiro[1H-indole-3,4'-piperidine]-2-one;hydrochloride?
The canonical SMILES for 6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]spiro[1H-indole-3,4'-piperidine]-2-one;hydrochloride is Cl.O=C1Nc2cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc2C12CCNCC2.
What is the InChIKey of 6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]spiro[1H-indole-3,4'-piperidine]-2-one;hydrochloride?
The InChIKey is UDNYNGAZSRXBTA-PNAHYYPNSA-N. The full InChI is InChI=1S/C27H23FN2O2.ClH/c28-19-6-7-21-22(20-4-2-1-3-18(20)16-32-25(21)15-19)13-17-5-8-23-24(14-17)30-26(31)27(23)9-11-29-12-10-27;/h1-8,13-15,29H,9-12,16H2,(H,30,31);1H/b22-13+;.
What are the key properties of 6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]spiro[1H-indole-3,4'-piperidine]-2-one;hydrochloride?
6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]spiro[1H-indole-3,4'-piperidine]-2-one;hydrochloride has a molecular weight of 462.95 g/mol, XLogP of 5.30, 1 rotatable bonds, 2 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]spiro[1H-indole-3,4'-piperidine]-2-one;hydrochloride is sourced from PubChem (CID 127029885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).