N-(cyclohexylmethyl)-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-methylacetamide

C22H32FN3O2 — CID 78898190

IUPACN-(cyclohexylmethyl)-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-methylacetamide
SMILESCN(CC1CCCCC1)C(=O)CN1CCCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C22H32FN3O2/c1-24(16-18-7-3-2-4-8-18)21(27)17-25-11-6-12-26(14-13-25)22(28)19-9-5-10-20(23)15-19/h5,9-10,15,18H,2-4,6-8,11-14,16-17H2,1H3
InChIKeyILZTUOIZXWAWAF-UHFFFAOYSA-N
MW389.52 g/mol
LogP3.01
Rot. Bonds5

About N-(cyclohexylmethyl)-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-methylacetamide

N-(cyclohexylmethyl)-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-methylacetamide (PubChem CID 78898190) has the molecular formula C22H32FN3O2 and a molecular weight of 389.52 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-methylacetamide
PubChem CID78898190
Molecular FormulaC22H32FN3O2
Molecular Weight389.52 g/mol
Exact Mass389.25
IUPAC NameN-(cyclohexylmethyl)-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-methylacetamide
SMILESCN(CC1CCCCC1)C(=O)CN1CCCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C22H32FN3O2/c1-24(16-18-7-3-2-4-8-18)21(27)17-25-11-6-12-26(14-13-25)22(28)19-9-5-10-20(23)15-19/h5,9-10,15,18H,2-4,6-8,11-14,16-17H2,1H3
InChIKeyILZTUOIZXWAWAF-UHFFFAOYSA-N
XLogP3.01
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(cyclohexylmethyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 47025111
2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N,N-bis(2-methylpropyl)acetamide
CID 78850554
N-cyclopropyl-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 78898198
2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 60585129
1-(2-ethylpiperidin-1-yl)-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 78850596
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]acetonitrile
CID 78860879
N-(cyclopropylmethyl)-2-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-N-methylacetamide
CID 87016048
(3-fluorophenyl)-piperidin-1-ylmethanone
CID 963335
(4-cycloheptylpiperazin-1-yl)-(3-fluorophenyl)methanone
CID 828765
2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 86924346
3-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 122028616

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-methylacetamide?
The IUPAC name of N-(cyclohexylmethyl)-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-methylacetamide (CID 78898190) is N-(cyclohexylmethyl)-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-methylacetamide.
What is the SMILES notation for N-(cyclohexylmethyl)-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-methylacetamide?
The canonical SMILES for N-(cyclohexylmethyl)-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-methylacetamide is CN(CC1CCCCC1)C(=O)CN1CCCN(C(=O)c2cccc(F)c2)CC1.
What is the InChIKey of N-(cyclohexylmethyl)-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-methylacetamide?
The InChIKey is ILZTUOIZXWAWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN3O2/c1-24(16-18-7-3-2-4-8-18)21(27)17-25-11-6-12-26(14-13-25)22(28)19-9-5-10-20(23)15-19/h5,9-10,15,18H,2-4,6-8,11-14,16-17H2,1H3.
What are the key properties of N-(cyclohexylmethyl)-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-methylacetamide?
N-(cyclohexylmethyl)-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-methylacetamide has a molecular weight of 389.52 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-methylacetamide is sourced from PubChem (CID 78898190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).