1-[4-[3-(1H-imidazol-5-ylmethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]phenyl]propan-2-one

C24H25N5O — CID 58063966

IUPAC1-[4-[3-(1H-imidazol-5-ylmethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(-c2ccc3c(c2)nc2n3CCN(Cc3cnc[nH]3)CC2)cc1
InChIInChI=1S/C24H25N5O/c1-17(30)12-18-2-4-19(5-3-18)20-6-7-23-22(13-20)27-24-8-9-28(10-11-29(23)24)15-21-14-25-16-26-21/h2-7,13-14,16H,8-12,15H2,1H3,(H,25,26)
InChIKeyUQXSKNVLJDMYIE-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.62
Rot. Bonds5

About 1-[4-[3-(1H-imidazol-5-ylmethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]phenyl]propan-2-one

1-[4-[3-(1H-imidazol-5-ylmethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]phenyl]propan-2-one (PubChem CID 58063966) has the molecular formula C24H25N5O and a molecular weight of 399.50 g/mol. Its IUPAC name is 1-[4-[3-(1H-imidazol-5-ylmethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-[3-(1H-imidazol-5-ylmethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]phenyl]propan-2-one
PubChem CID58063966
Molecular FormulaC24H25N5O
Molecular Weight399.50 g/mol
Exact Mass399.21
IUPAC Name1-[4-[3-(1H-imidazol-5-ylmethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(-c2ccc3c(c2)nc2n3CCN(Cc3cnc[nH]3)CC2)cc1
InChIInChI=1S/C24H25N5O/c1-17(30)12-18-2-4-19(5-3-18)20-6-7-23-22(13-20)27-24-8-9-28(10-11-29(23)24)15-21-14-25-16-26-21/h2-7,13-14,16H,8-12,15H2,1H3,(H,25,26)
InChIKeyUQXSKNVLJDMYIE-UHFFFAOYSA-N
XLogP3.62
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[3-(1H-imidazol-5-ylmethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]phenyl]propan-2-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 1-[4-[3-(1H-imidazol-5-ylmethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]phenyl]propan-2-one?
The IUPAC name of 1-[4-[3-(1H-imidazol-5-ylmethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]phenyl]propan-2-one (CID 58063966) is 1-[4-[3-(1H-imidazol-5-ylmethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]phenyl]propan-2-one.
What is the SMILES notation for 1-[4-[3-(1H-imidazol-5-ylmethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]phenyl]propan-2-one?
The canonical SMILES for 1-[4-[3-(1H-imidazol-5-ylmethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]phenyl]propan-2-one is CC(=O)Cc1ccc(-c2ccc3c(c2)nc2n3CCN(Cc3cnc[nH]3)CC2)cc1.
What is the InChIKey of 1-[4-[3-(1H-imidazol-5-ylmethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]phenyl]propan-2-one?
The InChIKey is UQXSKNVLJDMYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O/c1-17(30)12-18-2-4-19(5-3-18)20-6-7-23-22(13-20)27-24-8-9-28(10-11-29(23)24)15-21-14-25-16-26-21/h2-7,13-14,16H,8-12,15H2,1H3,(H,25,26).
What are the key properties of 1-[4-[3-(1H-imidazol-5-ylmethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]phenyl]propan-2-one?
1-[4-[3-(1H-imidazol-5-ylmethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]phenyl]propan-2-one has a molecular weight of 399.50 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(1H-imidazol-5-ylmethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]phenyl]propan-2-one is sourced from PubChem (CID 58063966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).