1-(2-chloro-5-fluorophenyl)-3-phenyl-1,4-diazepane

C17H18ClFN2 — CID 107531557

IUPAC1-(2-chloro-5-fluorophenyl)-3-phenyl-1,4-diazepane
SMILESFc1ccc(Cl)c(N2CCCNC(c3ccccc3)C2)c1
InChIInChI=1S/C17H18ClFN2/c18-15-8-7-14(19)11-17(15)21-10-4-9-20-16(12-21)13-5-2-1-3-6-13/h1-3,5-8,11,16,20H,4,9-10,12H2
InChIKeyQVNMBXNFXRCWET-UHFFFAOYSA-N
MW304.80 g/mol
LogP4.02
Rot. Bonds2

About 1-(2-chloro-5-fluorophenyl)-3-phenyl-1,4-diazepane

1-(2-chloro-5-fluorophenyl)-3-phenyl-1,4-diazepane (PubChem CID 107531557) has the molecular formula C17H18ClFN2 and a molecular weight of 304.80 g/mol. Its IUPAC name is 1-(2-chloro-5-fluorophenyl)-3-phenyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-chloro-5-fluorophenyl)-3-phenyl-1,4-diazepane
PubChem CID107531557
Molecular FormulaC17H18ClFN2
Molecular Weight304.80 g/mol
Exact Mass304.11
IUPAC Name1-(2-chloro-5-fluorophenyl)-3-phenyl-1,4-diazepane
SMILESFc1ccc(Cl)c(N2CCCNC(c3ccccc3)C2)c1
InChIInChI=1S/C17H18ClFN2/c18-15-8-7-14(19)11-17(15)21-10-4-9-20-16(12-21)13-5-2-1-3-6-13/h1-3,5-8,11,16,20H,4,9-10,12H2
InChIKeyQVNMBXNFXRCWET-UHFFFAOYSA-N
XLogP4.02
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(2-chloro-5-fluorophenyl)-3-phenyl-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-(2-chloro-5-fluorophenyl)-3-methyl-1,4-diazepane
CID 107531575
1-(4-bromo-2-chlorophenyl)-3-phenyl-1,4-diazepane
CID 64944181
1-(3,5-difluorophenyl)-3-phenyl-1,4-diazepane
CID 64943123
1-(2-bromo-5-fluorophenyl)-3-phenylpiperazine
CID 107640112
1-(5-bromo-2-fluorophenyl)-3-phenyl-1,4-diazepane
CID 64944133
1-(5-chloro-2-fluorophenyl)-3-phenylpiperazine
CID 64924315
1,3-diphenyl-1,4-diazepane
CID 64944093
1-(2,6-difluorophenyl)-3-phenyl-1,4-diazepane
CID 64944507
1-(2,5-dibromophenyl)-3-phenyl-1,4-diazepane
CID 64943420
1-(2-chloro-6-methylphenyl)-3-phenyl-1,4-diazepane
CID 66254921
1-(3-fluoro-4-methylphenyl)-3-phenyl-1,4-diazepane
CID 64944476
1-(3-methylphenyl)-3-phenyl-1,4-diazepane
CID 64944303

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-fluorophenyl)-3-phenyl-1,4-diazepane?
The IUPAC name of 1-(2-chloro-5-fluorophenyl)-3-phenyl-1,4-diazepane (CID 107531557) is 1-(2-chloro-5-fluorophenyl)-3-phenyl-1,4-diazepane.
What is the SMILES notation for 1-(2-chloro-5-fluorophenyl)-3-phenyl-1,4-diazepane?
The canonical SMILES for 1-(2-chloro-5-fluorophenyl)-3-phenyl-1,4-diazepane is Fc1ccc(Cl)c(N2CCCNC(c3ccccc3)C2)c1.
What is the InChIKey of 1-(2-chloro-5-fluorophenyl)-3-phenyl-1,4-diazepane?
The InChIKey is QVNMBXNFXRCWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2/c18-15-8-7-14(19)11-17(15)21-10-4-9-20-16(12-21)13-5-2-1-3-6-13/h1-3,5-8,11,16,20H,4,9-10,12H2.
What are the key properties of 1-(2-chloro-5-fluorophenyl)-3-phenyl-1,4-diazepane?
1-(2-chloro-5-fluorophenyl)-3-phenyl-1,4-diazepane has a molecular weight of 304.80 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-fluorophenyl)-3-phenyl-1,4-diazepane is sourced from PubChem (CID 107531557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).