N-[2-(4-chlorophenyl)butyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide

C23H27ClFN3O2 — CID 167808066

IUPACN-[2-(4-chlorophenyl)butyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
SMILESCCC(CNC(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C23H27ClFN3O2/c1-2-17(18-4-8-20(24)9-5-18)16-26-23(30)28-13-3-12-27(14-15-28)22(29)19-6-10-21(25)11-7-19/h4-11,17H,2-3,12-16H2,1H3,(H,26,30)
InChIKeyVABAJCVMTJAILW-UHFFFAOYSA-N
MW431.94 g/mol
LogP4.53
Rot. Bonds5

About N-[2-(4-chlorophenyl)butyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide

N-[2-(4-chlorophenyl)butyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide (PubChem CID 167808066) has the molecular formula C23H27ClFN3O2 and a molecular weight of 431.94 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)butyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)butyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
PubChem CID167808066
Molecular FormulaC23H27ClFN3O2
Molecular Weight431.94 g/mol
Exact Mass431.18
IUPAC NameN-[2-(4-chlorophenyl)butyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
SMILESCCC(CNC(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C23H27ClFN3O2/c1-2-17(18-4-8-20(24)9-5-18)16-26-23(30)28-13-3-12-27(14-15-28)22(29)19-6-10-21(25)11-7-19/h4-11,17H,2-3,12-16H2,1H3,(H,26,30)
InChIKeyVABAJCVMTJAILW-UHFFFAOYSA-N
XLogP4.53
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.94
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]amino]propanoic acid
CID 122017797
4-(3-chloro-4-fluorobenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide
CID 110813653
2-(4-chlorophenoxy)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 167930593
ethyl 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798379
N-[(2-bromo-3-fluorophenyl)methyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 167956637
(4-chlorophenyl)-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone
CID 21275348
[4-(4-chlorophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 873857
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119747803
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(4-fluorophenyl)-2-methylpropan-1-one
CID 167757594
4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylic acid
CID 67493364
(4-chlorophenyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
CID 90085028
[4-(2-chloro-5-ethylbenzoyl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone
CID 167851258

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)butyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)butyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide (CID 167808066) is N-[2-(4-chlorophenyl)butyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)butyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)butyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide is CCC(CNC(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)butyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide?
The InChIKey is VABAJCVMTJAILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN3O2/c1-2-17(18-4-8-20(24)9-5-18)16-26-23(30)28-13-3-12-27(14-15-28)22(29)19-6-10-21(25)11-7-19/h4-11,17H,2-3,12-16H2,1H3,(H,26,30).
What are the key properties of N-[2-(4-chlorophenyl)butyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide?
N-[2-(4-chlorophenyl)butyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide has a molecular weight of 431.94 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)butyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 167808066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).