1-[(2-chloro-6-fluorophenyl)methyl]-3-propyl-1,4-diazepane

C15H22ClFN2 — CID 64870681

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-3-propyl-1,4-diazepane
SMILESCCCC1CN(Cc2c(F)cccc2Cl)CCCN1
InChIInChI=1S/C15H22ClFN2/c1-2-5-12-10-19(9-4-8-18-12)11-13-14(16)6-3-7-15(13)17/h3,6-7,12,18H,2,4-5,8-11H2,1H3
InChIKeyXUDVICPPZCCZMB-UHFFFAOYSA-N
MW284.81 g/mol
LogP3.44
Rot. Bonds4

About 1-[(2-chloro-6-fluorophenyl)methyl]-3-propyl-1,4-diazepane

1-[(2-chloro-6-fluorophenyl)methyl]-3-propyl-1,4-diazepane (PubChem CID 64870681) has the molecular formula C15H22ClFN2 and a molecular weight of 284.81 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-3-propyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-3-propyl-1,4-diazepane
PubChem CID64870681
Molecular FormulaC15H22ClFN2
Molecular Weight284.81 g/mol
Exact Mass284.15
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-3-propyl-1,4-diazepane
SMILESCCCC1CN(Cc2c(F)cccc2Cl)CCCN1
InChIInChI=1S/C15H22ClFN2/c1-2-5-12-10-19(9-4-8-18-12)11-13-14(16)6-3-7-15(13)17/h3,6-7,12,18H,2,4-5,8-11H2,1H3
InChIKeyXUDVICPPZCCZMB-UHFFFAOYSA-N
XLogP3.44
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(2-chloro-6-fluorophenyl)methyl]-3-propyl-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-6-fluorophenyl)methyl]-3-cyclopropyl-1,4-diazepane
CID 64871121
1-[(2-chloro-6-fluorophenyl)methyl]-1,5-diazocane
CID 95049087
1-[(2-chloro-6-fluorophenyl)methyl]-2,2-dimethyl-5-propylpiperazine
CID 64838030
(4aR,8aS)-6-[(2-chloro-6-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine
CID 146040171
3-propyl-1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane
CID 64869300
3-propyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 64872070
3-butan-2-yl-1-[(2-chloro-6-fluorophenyl)methyl]piperazine
CID 64834310
1-[(5-bromo-2-fluorophenyl)methyl]-3-propyl-1,4-diazepane
CID 64871078
1-[(4-tert-butylphenyl)methyl]-3-propyl-1,4-diazepane
CID 64872270
1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-ol
CID 24905047
1-[2-(2,4-dichlorophenyl)ethyl]-3-propyl-1,4-diazepane
CID 64944956
(3R)-1-[(2-chloro-6-fluorophenyl)methyl]-N,N-diethylpiperidine-3-carboxamide
CID 756890

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-3-propyl-1,4-diazepane?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-3-propyl-1,4-diazepane (CID 64870681) is 1-[(2-chloro-6-fluorophenyl)methyl]-3-propyl-1,4-diazepane.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-3-propyl-1,4-diazepane?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-3-propyl-1,4-diazepane is CCCC1CN(Cc2c(F)cccc2Cl)CCCN1.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-3-propyl-1,4-diazepane?
The InChIKey is XUDVICPPZCCZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClFN2/c1-2-5-12-10-19(9-4-8-18-12)11-13-14(16)6-3-7-15(13)17/h3,6-7,12,18H,2,4-5,8-11H2,1H3.
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-3-propyl-1,4-diazepane?
1-[(2-chloro-6-fluorophenyl)methyl]-3-propyl-1,4-diazepane has a molecular weight of 284.81 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-3-propyl-1,4-diazepane is sourced from PubChem (CID 64870681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).