3-[[3-(4-methyl-2-propylbenzimidazol-1-yl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]methyl]-4H-1,2,4-oxadiazol-5-one

C28H27N5O2 — CID 135937181

IUPAC3-[[3-(4-methyl-2-propylbenzimidazol-1-yl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]methyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCc1nc2c(C)cccc2n1-c1ccc2c(c1)CCc1ccccc1N2Cc1noc(=O)[nH]1
InChIInChI=1S/C28H27N5O2/c1-3-7-26-30-27-18(2)8-6-11-24(27)33(26)21-14-15-23-20(16-21)13-12-19-9-4-5-10-22(19)32(23)17-25-29-28(34)35-31-25/h4-6,8-11,14-16H,3,7,12-13,17H2,1-2H3,(H,29,31,34)
InChIKeyHDELPPBMWGEREA-UHFFFAOYSA-N
MW465.56 g/mol
LogP5.40
Rot. Bonds5

About 3-[[3-(4-methyl-2-propylbenzimidazol-1-yl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]methyl]-4H-1,2,4-oxadiazol-5-one

3-[[3-(4-methyl-2-propylbenzimidazol-1-yl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]methyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135937181) has the molecular formula C28H27N5O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is 3-[[3-(4-methyl-2-propylbenzimidazol-1-yl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]methyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[[3-(4-methyl-2-propylbenzimidazol-1-yl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]methyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID135937181
Molecular FormulaC28H27N5O2
Molecular Weight465.56 g/mol
Exact Mass465.22
IUPAC Name3-[[3-(4-methyl-2-propylbenzimidazol-1-yl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]methyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCc1nc2c(C)cccc2n1-c1ccc2c(c1)CCc1ccccc1N2Cc1noc(=O)[nH]1
InChIInChI=1S/C28H27N5O2/c1-3-7-26-30-27-18(2)8-6-11-24(27)33(26)21-14-15-23-20(16-21)13-12-19-9-4-5-10-22(19)32(23)17-25-29-28(34)35-31-25/h4-6,8-11,14-16H,3,7,12-13,17H2,1-2H3,(H,29,31,34)
InChIKeyHDELPPBMWGEREA-UHFFFAOYSA-N
XLogP5.40
TPSA79.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.56
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[3-(4-methyl-2-propylbenzimidazol-1-yl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]methyl]-4H-1,2,4-oxadiazol-5-one 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 3-[[3-(4-methyl-2-propylbenzimidazol-1-yl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]methyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[[3-(4-methyl-2-propylbenzimidazol-1-yl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]methyl]-4H-1,2,4-oxadiazol-5-one (CID 135937181) is 3-[[3-(4-methyl-2-propylbenzimidazol-1-yl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]methyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[[3-(4-methyl-2-propylbenzimidazol-1-yl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]methyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[[3-(4-methyl-2-propylbenzimidazol-1-yl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]methyl]-4H-1,2,4-oxadiazol-5-one is CCCc1nc2c(C)cccc2n1-c1ccc2c(c1)CCc1ccccc1N2Cc1noc(=O)[nH]1.
What is the InChIKey of 3-[[3-(4-methyl-2-propylbenzimidazol-1-yl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]methyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is HDELPPBMWGEREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2/c1-3-7-26-30-27-18(2)8-6-11-24(27)33(26)21-14-15-23-20(16-21)13-12-19-9-4-5-10-22(19)32(23)17-25-29-28(34)35-31-25/h4-6,8-11,14-16H,3,7,12-13,17H2,1-2H3,(H,29,31,34).
What are the key properties of 3-[[3-(4-methyl-2-propylbenzimidazol-1-yl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]methyl]-4H-1,2,4-oxadiazol-5-one?
3-[[3-(4-methyl-2-propylbenzimidazol-1-yl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]methyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 465.56 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-methyl-2-propylbenzimidazol-1-yl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]methyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135937181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).