2-[3-[2-cyano-3-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)-3-oxoprop-1-enyl]-5-fluoroindol-1-yl]acetic acid

C28H20FN3O3 — CID 67273364

IUPAC2-[3-[2-cyano-3-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)-3-oxoprop-1-enyl]-5-fluoroindol-1-yl]acetic acid
SMILESN#CC(=Cc1cn(CC(=O)O)c2ccc(F)cc12)C(=O)N1Cc2ccccc2Cc2ccccc21
InChIInChI=1S/C28H20FN3O3/c29-23-9-10-26-24(13-23)22(15-31(26)17-27(33)34)12-21(14-30)28(35)32-16-20-7-2-1-5-18(20)11-19-6-3-4-8-25(19)32/h1-10,12-13,15H,11,16-17H2,(H,33,34)
InChIKeyTZCAYXLCFUFMEH-UHFFFAOYSA-N
MW465.48 g/mol
LogP4.91
Rot. Bonds4

About 2-[3-[2-cyano-3-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)-3-oxoprop-1-enyl]-5-fluoroindol-1-yl]acetic acid

2-[3-[2-cyano-3-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)-3-oxoprop-1-enyl]-5-fluoroindol-1-yl]acetic acid (PubChem CID 67273364) has the molecular formula C28H20FN3O3 and a molecular weight of 465.48 g/mol. Its IUPAC name is 2-[3-[2-cyano-3-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)-3-oxoprop-1-enyl]-5-fluoroindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-cyano-3-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)-3-oxoprop-1-enyl]-5-fluoroindol-1-yl]acetic acid
PubChem CID67273364
Molecular FormulaC28H20FN3O3
Molecular Weight465.48 g/mol
Exact Mass465.15
IUPAC Name2-[3-[2-cyano-3-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)-3-oxoprop-1-enyl]-5-fluoroindol-1-yl]acetic acid
SMILESN#CC(=Cc1cn(CC(=O)O)c2ccc(F)cc12)C(=O)N1Cc2ccccc2Cc2ccccc21
InChIInChI=1S/C28H20FN3O3/c29-23-9-10-26-24(13-23)22(15-31(26)17-27(33)34)12-21(14-30)28(35)32-16-20-7-2-1-5-18(20)11-19-6-3-4-8-25(19)32/h1-10,12-13,15H,11,16-17H2,(H,33,34)
InChIKeyTZCAYXLCFUFMEH-UHFFFAOYSA-N
XLogP4.91
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-cyano-3-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)-3-oxoprop-1-enyl]-5-fluoroindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[2-cyano-3-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)-3-oxoprop-1-enyl]-5-fluoroindol-1-yl]acetic acid (CID 67273364) is 2-[3-[2-cyano-3-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)-3-oxoprop-1-enyl]-5-fluoroindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-cyano-3-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)-3-oxoprop-1-enyl]-5-fluoroindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[2-cyano-3-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)-3-oxoprop-1-enyl]-5-fluoroindol-1-yl]acetic acid is N#CC(=Cc1cn(CC(=O)O)c2ccc(F)cc12)C(=O)N1Cc2ccccc2Cc2ccccc21.
What is the InChIKey of 2-[3-[2-cyano-3-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)-3-oxoprop-1-enyl]-5-fluoroindol-1-yl]acetic acid?
The InChIKey is TZCAYXLCFUFMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20FN3O3/c29-23-9-10-26-24(13-23)22(15-31(26)17-27(33)34)12-21(14-30)28(35)32-16-20-7-2-1-5-18(20)11-19-6-3-4-8-25(19)32/h1-10,12-13,15H,11,16-17H2,(H,33,34).
What are the key properties of 2-[3-[2-cyano-3-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)-3-oxoprop-1-enyl]-5-fluoroindol-1-yl]acetic acid?
2-[3-[2-cyano-3-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)-3-oxoprop-1-enyl]-5-fluoroindol-1-yl]acetic acid has a molecular weight of 465.48 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-cyano-3-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)-3-oxoprop-1-enyl]-5-fluoroindol-1-yl]acetic acid is sourced from PubChem (CID 67273364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).