3-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)-3-methyl-1,4-diazepane

C15H19Cl2FN2 — CID 83081044

IUPAC3-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)-3-methyl-1,4-diazepane
SMILESCC1(C2CC2)CN(c2c(Cl)cc(F)cc2Cl)CCCN1
InChIInChI=1S/C15H19Cl2FN2/c1-15(10-3-4-10)9-20(6-2-5-19-15)14-12(16)7-11(18)8-13(14)17/h7-8,10,19H,2-6,9H2,1H3
InChIKeyREDOOORKTHRKRM-UHFFFAOYSA-N
MW317.24 g/mol
LogP4.10
Rot. Bonds2

About 3-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)-3-methyl-1,4-diazepane

3-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)-3-methyl-1,4-diazepane (PubChem CID 83081044) has the molecular formula C15H19Cl2FN2 and a molecular weight of 317.24 g/mol. Its IUPAC name is 3-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)-3-methyl-1,4-diazepane.

Molecular Properties

Compound Name3-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)-3-methyl-1,4-diazepane
PubChem CID83081044
Molecular FormulaC15H19Cl2FN2
Molecular Weight317.24 g/mol
Exact Mass316.09
IUPAC Name3-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)-3-methyl-1,4-diazepane
SMILESCC1(C2CC2)CN(c2c(Cl)cc(F)cc2Cl)CCCN1
InChIInChI=1S/C15H19Cl2FN2/c1-15(10-3-4-10)9-20(6-2-5-19-15)14-12(16)7-11(18)8-13(14)17/h7-8,10,19H,2-6,9H2,1H3
InChIKeyREDOOORKTHRKRM-UHFFFAOYSA-N
XLogP4.10
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.24
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)-3-methyl-1,4-diazepane 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-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)-3-methyl-1,4-diazepane?
The IUPAC name of 3-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)-3-methyl-1,4-diazepane (CID 83081044) is 3-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)-3-methyl-1,4-diazepane.
What is the SMILES notation for 3-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)-3-methyl-1,4-diazepane?
The canonical SMILES for 3-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)-3-methyl-1,4-diazepane is CC1(C2CC2)CN(c2c(Cl)cc(F)cc2Cl)CCCN1.
What is the InChIKey of 3-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)-3-methyl-1,4-diazepane?
The InChIKey is REDOOORKTHRKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2FN2/c1-15(10-3-4-10)9-20(6-2-5-19-15)14-12(16)7-11(18)8-13(14)17/h7-8,10,19H,2-6,9H2,1H3.
What are the key properties of 3-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)-3-methyl-1,4-diazepane?
3-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)-3-methyl-1,4-diazepane has a molecular weight of 317.24 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)-3-methyl-1,4-diazepane is sourced from PubChem (CID 83081044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).