methyl 4-(2,6-dichlorobenzoyl)-1,4-diazepane-1-carboxylate

C14H16Cl2N2O3 — CID 71982036

IUPACmethyl 4-(2,6-dichlorobenzoyl)-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(C(=O)c2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C14H16Cl2N2O3/c1-21-14(20)18-7-3-6-17(8-9-18)13(19)12-10(15)4-2-5-11(12)16/h2,4-5H,3,6-9H2,1H3
InChIKeyIECZHQYMAJXLKX-UHFFFAOYSA-N
MW331.20 g/mol
LogP2.91
Rot. Bonds1

About methyl 4-(2,6-dichlorobenzoyl)-1,4-diazepane-1-carboxylate

methyl 4-(2,6-dichlorobenzoyl)-1,4-diazepane-1-carboxylate (PubChem CID 71982036) has the molecular formula C14H16Cl2N2O3 and a molecular weight of 331.20 g/mol. Its IUPAC name is methyl 4-(2,6-dichlorobenzoyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,6-dichlorobenzoyl)-1,4-diazepane-1-carboxylate
PubChem CID71982036
Molecular FormulaC14H16Cl2N2O3
Molecular Weight331.20 g/mol
Exact Mass330.05
IUPAC Namemethyl 4-(2,6-dichlorobenzoyl)-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(C(=O)c2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C14H16Cl2N2O3/c1-21-14(20)18-7-3-6-17(8-9-18)13(19)12-10(15)4-2-5-11(12)16/h2,4-5H,3,6-9H2,1H3
InChIKeyIECZHQYMAJXLKX-UHFFFAOYSA-N
XLogP2.91
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-(2,6-dichlorobenzoyl)-1,4-diazepane-1-carboxylate 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

azepan-1-yl-(2,6-dichlorophenyl)methanone
CID 644555
methyl 4-(2,6-dimethoxybenzoyl)piperazine-1-carboxylate
CID 110818263
[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 108544564
methyl 4-(2,4,6-trimethylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110808728
methyl 4-(2,3-dichlorophenyl)piperazine-1-carboxylate
CID 113080518
[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-phenylmethanone
CID 78771391
(3,6-dichloro-2-methoxyphenyl)-piperidin-1-ylmethanone
CID 110755240
methyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 84549542
1,4-diazepan-1-yl-(2,6-dichlorophenyl)methanone;hydrochloride
CID 119417664
methyl 4-(2-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798338
methyl 4-(2,5-dichloro-4-methoxybenzoyl)-1,4-diazepane-1-carboxylate
CID 110808771
(2,6-dichlorophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone
CID 6943179

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,6-dichlorobenzoyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of methyl 4-(2,6-dichlorobenzoyl)-1,4-diazepane-1-carboxylate (CID 71982036) is methyl 4-(2,6-dichlorobenzoyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for methyl 4-(2,6-dichlorobenzoyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for methyl 4-(2,6-dichlorobenzoyl)-1,4-diazepane-1-carboxylate is COC(=O)N1CCCN(C(=O)c2c(Cl)cccc2Cl)CC1.
What is the InChIKey of methyl 4-(2,6-dichlorobenzoyl)-1,4-diazepane-1-carboxylate?
The InChIKey is IECZHQYMAJXLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O3/c1-21-14(20)18-7-3-6-17(8-9-18)13(19)12-10(15)4-2-5-11(12)16/h2,4-5H,3,6-9H2,1H3.
What are the key properties of methyl 4-(2,6-dichlorobenzoyl)-1,4-diazepane-1-carboxylate?
methyl 4-(2,6-dichlorobenzoyl)-1,4-diazepane-1-carboxylate has a molecular weight of 331.20 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,6-dichlorobenzoyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 71982036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).