2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide

C23H27ClFN3O2 — CID 60585129

IUPAC2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
SMILESCCN(Cc1cccc(F)c1)C(=O)CN1CCCN(C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H27ClFN3O2/c1-2-27(16-18-6-3-9-21(25)14-18)22(29)17-26-10-5-11-28(13-12-26)23(30)19-7-4-8-20(24)15-19/h3-4,6-9,14-15H,2,5,10-13,16-17H2,1H3
InChIKeySAOLLRNPOOSGGK-UHFFFAOYSA-N
MW431.94 g/mol
LogP3.68
Rot. Bonds6

About 2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide

2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide (PubChem CID 60585129) has the molecular formula C23H27ClFN3O2 and a molecular weight of 431.94 g/mol. Its IUPAC name is 2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
PubChem CID60585129
Molecular FormulaC23H27ClFN3O2
Molecular Weight431.94 g/mol
Exact Mass431.18
IUPAC Name2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
SMILESCCN(Cc1cccc(F)c1)C(=O)CN1CCCN(C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H27ClFN3O2/c1-2-27(16-18-6-3-9-21(25)14-18)22(29)17-26-10-5-11-28(13-12-26)23(30)19-7-4-8-20(24)15-19/h3-4,6-9,14-15H,2,5,10-13,16-17H2,1H3
InChIKeySAOLLRNPOOSGGK-UHFFFAOYSA-N
XLogP3.68
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.94
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N,N-bis(2-methylpropyl)acetamide
CID 78850554
N-(cyclohexylmethyl)-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-methylacetamide
CID 78898190
N-[2-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-(3-fluorophenyl)acetamide
CID 55830425
2-[4-[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 55631626
2-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 136576533
2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 47536734
N-cyclopropyl-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 78898198
[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 134045304
ethyl 4-(3-chlorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798803
2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 134031963
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
3-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 122028616

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide (CID 60585129) is 2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide is CCN(Cc1cccc(F)c1)C(=O)CN1CCCN(C(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide?
The InChIKey is SAOLLRNPOOSGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN3O2/c1-2-27(16-18-6-3-9-21(25)14-18)22(29)17-26-10-5-11-28(13-12-26)23(30)19-7-4-8-20(24)15-19/h3-4,6-9,14-15H,2,5,10-13,16-17H2,1H3.
What are the key properties of 2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide?
2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide has a molecular weight of 431.94 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 60585129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).