N-tert-butyl-2-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide

C18H25ClFN3O2 — CID 47017216

IUPACN-tert-butyl-2-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide
SMILESCC(C)(C)NC(=O)CN1CCCN(C(=O)c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C18H25ClFN3O2/c1-18(2,3)21-16(24)12-22-7-4-8-23(10-9-22)17(25)14-11-13(19)5-6-15(14)20/h5-6,11H,4,7-10,12H2,1-3H3,(H,21,24)
InChIKeyNHPQNSLCHLBKLM-UHFFFAOYSA-N
MW369.87 g/mol
LogP2.54
Rot. Bonds3

About N-tert-butyl-2-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide

N-tert-butyl-2-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide (PubChem CID 47017216) has the molecular formula C18H25ClFN3O2 and a molecular weight of 369.87 g/mol. Its IUPAC name is N-tert-butyl-2-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide
PubChem CID47017216
Molecular FormulaC18H25ClFN3O2
Molecular Weight369.87 g/mol
Exact Mass369.16
IUPAC NameN-tert-butyl-2-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide
SMILESCC(C)(C)NC(=O)CN1CCCN(C(=O)c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C18H25ClFN3O2/c1-18(2,3)21-16(24)12-22-7-4-8-23(10-9-22)17(25)14-11-13(19)5-6-15(14)20/h5-6,11H,4,7-10,12H2,1-3H3,(H,21,24)
InChIKeyNHPQNSLCHLBKLM-UHFFFAOYSA-N
XLogP2.54
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.87
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 9131120
2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-N-propylacetamide
CID 51231932
(5-chloro-2-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 60675583
1-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 61073381
N-tert-butyl-2-[4-(naphthalene-2-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 9078759
2-[4-(4-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823558
azepan-1-yl-(5-chloro-2-fluorophenyl)methanone
CID 60675642
[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78850151
2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 55842443
(5-chloro-2-fluorophenyl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95351618
N-tert-butyl-2-[4-(4-nitrobenzoyl)-1,4-diazepan-1-yl]acetamide
CID 9078752
N'-[2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]acetyl]-3,4-dimethoxybenzohydrazide
CID 55842315

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide (CID 47017216) is N-tert-butyl-2-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide is CC(C)(C)NC(=O)CN1CCCN(C(=O)c2cc(Cl)ccc2F)CC1.
What is the InChIKey of N-tert-butyl-2-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is NHPQNSLCHLBKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClFN3O2/c1-18(2,3)21-16(24)12-22-7-4-8-23(10-9-22)17(25)14-11-13(19)5-6-15(14)20/h5-6,11H,4,7-10,12H2,1-3H3,(H,21,24).
What are the key properties of N-tert-butyl-2-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide?
N-tert-butyl-2-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 369.87 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 47017216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).