3-[(4-fluorophenyl)methyl]-6-octyliminoimidazo[4,5-e][1,3]diazepine-4,8-diamine

C21H28FN7 — CID 127045907

IUPAC3-[(4-fluorophenyl)methyl]-6-octyliminoimidazo[4,5-e][1,3]diazepine-4,8-diamine
SMILESCCCCCCCC/N=c1\nc(N)c2ncn(Cc3ccc(F)cc3)c2c(N)n1
InChIInChI=1S/C21H28FN7/c1-2-3-4-5-6-7-12-25-21-27-19(23)17-18(20(24)28-21)29(14-26-17)13-15-8-10-16(22)11-9-15/h8-11,14H,2-7,12-13H2,1H3,(H4,23,24,25,27,28)
InChIKeyUYWZYXMOQKGXKM-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.44
Rot. Bonds9

About 3-[(4-fluorophenyl)methyl]-6-octyliminoimidazo[4,5-e][1,3]diazepine-4,8-diamine

3-[(4-fluorophenyl)methyl]-6-octyliminoimidazo[4,5-e][1,3]diazepine-4,8-diamine (PubChem CID 127045907) has the molecular formula C21H28FN7 and a molecular weight of 397.50 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-6-octyliminoimidazo[4,5-e][1,3]diazepine-4,8-diamine.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-6-octyliminoimidazo[4,5-e][1,3]diazepine-4,8-diamine
PubChem CID127045907
Molecular FormulaC21H28FN7
Molecular Weight397.50 g/mol
Exact Mass397.24
IUPAC Name3-[(4-fluorophenyl)methyl]-6-octyliminoimidazo[4,5-e][1,3]diazepine-4,8-diamine
SMILESCCCCCCCC/N=c1\nc(N)c2ncn(Cc3ccc(F)cc3)c2c(N)n1
InChIInChI=1S/C21H28FN7/c1-2-3-4-5-6-7-12-25-21-27-19(23)17-18(20(24)28-21)29(14-26-17)13-15-8-10-16(22)11-9-15/h8-11,14H,2-7,12-13H2,1H3,(H4,23,24,25,27,28)
InChIKeyUYWZYXMOQKGXKM-UHFFFAOYSA-N
XLogP3.44
TPSA108.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(4-fluorophenyl)methyl]-6-octyliminoimidazo[4,5-e][1,3]diazepine-4,8-diamine 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-[(4-fluorophenyl)methyl]-6-octyliminoimidazo[4,5-e][1,3]diazepine-4,8-diamine?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-6-octyliminoimidazo[4,5-e][1,3]diazepine-4,8-diamine (CID 127045907) is 3-[(4-fluorophenyl)methyl]-6-octyliminoimidazo[4,5-e][1,3]diazepine-4,8-diamine.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-6-octyliminoimidazo[4,5-e][1,3]diazepine-4,8-diamine?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-6-octyliminoimidazo[4,5-e][1,3]diazepine-4,8-diamine is CCCCCCCC/N=c1\nc(N)c2ncn(Cc3ccc(F)cc3)c2c(N)n1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-6-octyliminoimidazo[4,5-e][1,3]diazepine-4,8-diamine?
The InChIKey is UYWZYXMOQKGXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN7/c1-2-3-4-5-6-7-12-25-21-27-19(23)17-18(20(24)28-21)29(14-26-17)13-15-8-10-16(22)11-9-15/h8-11,14H,2-7,12-13H2,1H3,(H4,23,24,25,27,28).
What are the key properties of 3-[(4-fluorophenyl)methyl]-6-octyliminoimidazo[4,5-e][1,3]diazepine-4,8-diamine?
3-[(4-fluorophenyl)methyl]-6-octyliminoimidazo[4,5-e][1,3]diazepine-4,8-diamine has a molecular weight of 397.50 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-6-octyliminoimidazo[4,5-e][1,3]diazepine-4,8-diamine is sourced from PubChem (CID 127045907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).