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

C31H30FN3O3 — CID 127029882

IUPAC1'-[2-(dimethylamino)acetyl]-6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]spiro[1H-indole-3,4'-piperidine]-2-one
SMILESCN(C)CC(=O)N1CCC2(CC1)C(=O)Nc1cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc12
InChIInChI=1S/C31H30FN3O3/c1-34(2)18-29(36)35-13-11-31(12-14-35)26-10-7-20(16-27(26)33-30(31)37)15-25-23-6-4-3-5-21(23)19-38-28-17-22(32)8-9-24(25)28/h3-10,15-17H,11-14,18-19H2,1-2H3,(H,33,37)/b25-15+
InChIKeyBYMHEMITBJZMDH-MFKUBSTISA-N
MW511.60 g/mol
LogP4.68
Rot. Bonds3

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

1'-[2-(dimethylamino)acetyl]-6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]spiro[1H-indole-3,4'-piperidine]-2-one (PubChem CID 127029882) has the molecular formula C31H30FN3O3 and a molecular weight of 511.60 g/mol. Its IUPAC name is 1'-[2-(dimethylamino)acetyl]-6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]spiro[1H-indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name1'-[2-(dimethylamino)acetyl]-6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]spiro[1H-indole-3,4'-piperidine]-2-one
PubChem CID127029882
Molecular FormulaC31H30FN3O3
Molecular Weight511.60 g/mol
Exact Mass511.23
IUPAC Name1'-[2-(dimethylamino)acetyl]-6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]spiro[1H-indole-3,4'-piperidine]-2-one
SMILESCN(C)CC(=O)N1CCC2(CC1)C(=O)Nc1cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc12
InChIInChI=1S/C31H30FN3O3/c1-34(2)18-29(36)35-13-11-31(12-14-35)26-10-7-20(16-27(26)33-30(31)37)15-25-23-6-4-3-5-21(23)19-38-28-17-22(32)8-9-24(25)28/h3-10,15-17H,11-14,18-19H2,1-2H3,(H,33,37)/b25-15+
InChIKeyBYMHEMITBJZMDH-MFKUBSTISA-N
XLogP4.68
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1'-[2-(dimethylamino)acetyl]-6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]spiro[1H-indole-3,4'-piperidine]-2-one?
The IUPAC name of 1'-[2-(dimethylamino)acetyl]-6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]spiro[1H-indole-3,4'-piperidine]-2-one (CID 127029882) is 1'-[2-(dimethylamino)acetyl]-6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]spiro[1H-indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 1'-[2-(dimethylamino)acetyl]-6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]spiro[1H-indole-3,4'-piperidine]-2-one?
The canonical SMILES for 1'-[2-(dimethylamino)acetyl]-6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]spiro[1H-indole-3,4'-piperidine]-2-one is CN(C)CC(=O)N1CCC2(CC1)C(=O)Nc1cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc12.
What is the InChIKey of 1'-[2-(dimethylamino)acetyl]-6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]spiro[1H-indole-3,4'-piperidine]-2-one?
The InChIKey is BYMHEMITBJZMDH-MFKUBSTISA-N. The full InChI is InChI=1S/C31H30FN3O3/c1-34(2)18-29(36)35-13-11-31(12-14-35)26-10-7-20(16-27(26)33-30(31)37)15-25-23-6-4-3-5-21(23)19-38-28-17-22(32)8-9-24(25)28/h3-10,15-17H,11-14,18-19H2,1-2H3,(H,33,37)/b25-15+.
What are the key properties of 1'-[2-(dimethylamino)acetyl]-6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]spiro[1H-indole-3,4'-piperidine]-2-one?
1'-[2-(dimethylamino)acetyl]-6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]spiro[1H-indole-3,4'-piperidine]-2-one has a molecular weight of 511.60 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(dimethylamino)acetyl]-6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]spiro[1H-indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 127029882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).