4-(3-chloro-4-fluorobenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide

C18H25ClFN3O2 — CID 110813653

IUPAC4-(3-chloro-4-fluorobenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)CNC(=O)N1CCCN(C(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C18H25ClFN3O2/c1-18(2,3)12-21-17(25)23-8-4-7-22(9-10-23)16(24)13-5-6-15(20)14(19)11-13/h5-6,11H,4,7-10,12H2,1-3H3,(H,21,25)
InChIKeyHMFRLPRLMDZATQ-UHFFFAOYSA-N
MW369.87 g/mol
LogP3.38
Rot. Bonds2

About 4-(3-chloro-4-fluorobenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide

4-(3-chloro-4-fluorobenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide (PubChem CID 110813653) has the molecular formula C18H25ClFN3O2 and a molecular weight of 369.87 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorobenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-4-fluorobenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide
PubChem CID110813653
Molecular FormulaC18H25ClFN3O2
Molecular Weight369.87 g/mol
Exact Mass369.16
IUPAC Name4-(3-chloro-4-fluorobenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)CNC(=O)N1CCCN(C(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C18H25ClFN3O2/c1-18(2,3)12-21-17(25)23-8-4-7-22(9-10-23)16(24)13-5-6-15(20)14(19)11-13/h5-6,11H,4,7-10,12H2,1-3H3,(H,21,25)
InChIKeyHMFRLPRLMDZATQ-UHFFFAOYSA-N
XLogP3.38
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.87
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3,4-difluorobenzoyl)-N-(2,2-dimethylpropyl)piperazine-1-carboxamide
CID 110810845
4-(3-chlorobenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide
CID 110811621
4-(3,4-dimethylbenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide
CID 110811542
[4-(3-chloro-4-fluorobenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110808597
4-[2-(4-chlorophenyl)acetyl]-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide
CID 110811576
4-(3,4-dihydro-2H-chromene-6-carbonyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide
CID 110813648
N-tert-butyl-4-(3,4-dichlorobenzoyl)-1,4-diazepane-1-carboxamide
CID 110811531
2-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile
CID 82876167
N-(2,2-dimethylpropyl)pyrrolidine-1-carboxamide
CID 110754954
N-(2,2-dimethylpropyl)-4-(2-oxo-3H-1,3-benzoxazole-5-carbonyl)piperazine-1-carboxamide
CID 110812839
4-(3-chloro-4-iodobenzoyl)-N-ethylpiperazine-1-carboxamide
CID 103734756
(3,4-dichlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 17163669

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorobenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(3-chloro-4-fluorobenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide (CID 110813653) is 4-(3-chloro-4-fluorobenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(3-chloro-4-fluorobenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(3-chloro-4-fluorobenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide is CC(C)(C)CNC(=O)N1CCCN(C(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 4-(3-chloro-4-fluorobenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide?
The InChIKey is HMFRLPRLMDZATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClFN3O2/c1-18(2,3)12-21-17(25)23-8-4-7-22(9-10-23)16(24)13-5-6-15(20)14(19)11-13/h5-6,11H,4,7-10,12H2,1-3H3,(H,21,25).
What are the key properties of 4-(3-chloro-4-fluorobenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide?
4-(3-chloro-4-fluorobenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide has a molecular weight of 369.87 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorobenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110813653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).