[1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate

C27H23N3O3 — CID 23944097

IUPAC[1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate
SMILESCC(OC(=O)c1ccc(-c2ncc[nH]2)cc1)C(=O)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C27H23N3O3/c1-18(33-27(32)22-14-12-21(13-15-22)25-28-16-17-29-25)26(31)30-23-8-4-2-6-19(23)10-11-20-7-3-5-9-24(20)30/h2-9,12-18H,10-11H2,1H3,(H,28,29)
InChIKeyYPOZUNDGGNEGKA-UHFFFAOYSA-N
MW437.50 g/mol
LogP5.09
Rot. Bonds4

About [1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate

[1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate (PubChem CID 23944097) has the molecular formula C27H23N3O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is [1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate.

Molecular Properties

Compound Name[1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate
PubChem CID23944097
Molecular FormulaC27H23N3O3
Molecular Weight437.50 g/mol
Exact Mass437.17
IUPAC Name[1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate
SMILESCC(OC(=O)c1ccc(-c2ncc[nH]2)cc1)C(=O)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C27H23N3O3/c1-18(33-27(32)22-14-12-21(13-15-22)25-28-16-17-29-25)26(31)30-23-8-4-2-6-19(23)10-11-20-7-3-5-9-24(20)30/h2-9,12-18H,10-11H2,1H3,(H,28,29)
InChIKeyYPOZUNDGGNEGKA-UHFFFAOYSA-N
XLogP5.09
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate?
The IUPAC name of [1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate (CID 23944097) is [1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate.
What is the SMILES notation for [1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate?
The canonical SMILES for [1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate is CC(OC(=O)c1ccc(-c2ncc[nH]2)cc1)C(=O)N1c2ccccc2CCc2ccccc21.
What is the InChIKey of [1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate?
The InChIKey is YPOZUNDGGNEGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O3/c1-18(33-27(32)22-14-12-21(13-15-22)25-28-16-17-29-25)26(31)30-23-8-4-2-6-19(23)10-11-20-7-3-5-9-24(20)30/h2-9,12-18H,10-11H2,1H3,(H,28,29).
What are the key properties of [1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate?
[1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate has a molecular weight of 437.50 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate is sourced from PubChem (CID 23944097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).