1-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-3-(2-methylpropyl)-1,4-diazepane

C17H26ClFN2 — CID 64869391

IUPAC1-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-3-(2-methylpropyl)-1,4-diazepane
SMILESCC(C)CC1CN(Cc2ccc(F)cc2Cl)C(C)CCN1
InChIInChI=1S/C17H26ClFN2/c1-12(2)8-16-11-21(13(3)6-7-20-16)10-14-4-5-15(19)9-17(14)18/h4-5,9,12-13,16,20H,6-8,10-11H2,1-3H3
InChIKeySBSRFLBJOJUYLQ-UHFFFAOYSA-N
MW312.86 g/mol
LogP4.08
Rot. Bonds4

About 1-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-3-(2-methylpropyl)-1,4-diazepane

1-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-3-(2-methylpropyl)-1,4-diazepane (PubChem CID 64869391) has the molecular formula C17H26ClFN2 and a molecular weight of 312.86 g/mol. Its IUPAC name is 1-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-3-(2-methylpropyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-3-(2-methylpropyl)-1,4-diazepane
PubChem CID64869391
Molecular FormulaC17H26ClFN2
Molecular Weight312.86 g/mol
Exact Mass312.18
IUPAC Name1-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-3-(2-methylpropyl)-1,4-diazepane
SMILESCC(C)CC1CN(Cc2ccc(F)cc2Cl)C(C)CCN1
InChIInChI=1S/C17H26ClFN2/c1-12(2)8-16-11-21(13(3)6-7-20-16)10-14-4-5-15(19)9-17(14)18/h4-5,9,12-13,16,20H,6-8,10-11H2,1-3H3
InChIKeySBSRFLBJOJUYLQ-UHFFFAOYSA-N
XLogP4.08
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.86
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-3-(2-methylpropyl)-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

Related Compounds

1-[(4-chlorophenyl)methyl]-7-methyl-3-(2-methylpropyl)-1,4-diazepane
CID 64869987
[1-[(2-chloro-4-fluorophenyl)methyl]-6-methylpiperidin-3-yl]methanamine
CID 54989344
3-butan-2-yl-1-[(2-chloro-5-fluorophenyl)methyl]-7-methyl-1,4-diazepane
CID 102620786
1-[(2-chloro-4-fluorophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane
CID 64871241
7-methyl-3-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane
CID 64872168
1-[(5-fluoro-2-methylphenyl)methyl]-7-methyl-3-propyl-1,4-diazepane
CID 105375765
1-[(3-methoxyphenyl)methyl]-7-methyl-3-(2-methylpropyl)-1,4-diazepane
CID 64871971
3-butan-2-yl-1-[(2,4-dichlorophenyl)methyl]-7-methyl-1,4-diazepane
CID 64871546
3-ethyl-7-methyl-1-[(4-propan-2-ylphenyl)methyl]-1,4-diazepane
CID 64869642
1-[(2,6-dichlorophenyl)methyl]-2-methyl-5-(2-methylpropyl)piperazine
CID 64843790
[1-[(2-chloro-4-fluorophenyl)methyl]-4-methylpiperazin-2-yl]methanamine
CID 80506940
1-[(3-chloro-2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane
CID 102862804

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-3-(2-methylpropyl)-1,4-diazepane?
The IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-3-(2-methylpropyl)-1,4-diazepane (CID 64869391) is 1-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-3-(2-methylpropyl)-1,4-diazepane.
What is the SMILES notation for 1-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-3-(2-methylpropyl)-1,4-diazepane?
The canonical SMILES for 1-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-3-(2-methylpropyl)-1,4-diazepane is CC(C)CC1CN(Cc2ccc(F)cc2Cl)C(C)CCN1.
What is the InChIKey of 1-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-3-(2-methylpropyl)-1,4-diazepane?
The InChIKey is SBSRFLBJOJUYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClFN2/c1-12(2)8-16-11-21(13(3)6-7-20-16)10-14-4-5-15(19)9-17(14)18/h4-5,9,12-13,16,20H,6-8,10-11H2,1-3H3.
What are the key properties of 1-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-3-(2-methylpropyl)-1,4-diazepane?
1-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-3-(2-methylpropyl)-1,4-diazepane has a molecular weight of 312.86 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-3-(2-methylpropyl)-1,4-diazepane is sourced from PubChem (CID 64869391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).