cyclobutyl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone

C17H21FN2O2 — CID 78849804

IUPACcyclobutyl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccccc1F)N1CCCN(C(=O)C2CCC2)CC1
InChIInChI=1S/C17H21FN2O2/c18-15-8-2-1-7-14(15)17(22)20-10-4-9-19(11-12-20)16(21)13-5-3-6-13/h1-2,7-8,13H,3-6,9-12H2
InChIKeyGWPBVOOMKKMDAB-UHFFFAOYSA-N
MW304.36 g/mol
LogP2.30
Rot. Bonds2

About cyclobutyl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone

cyclobutyl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone (PubChem CID 78849804) has the molecular formula C17H21FN2O2 and a molecular weight of 304.36 g/mol. Its IUPAC name is cyclobutyl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
PubChem CID78849804
Molecular FormulaC17H21FN2O2
Molecular Weight304.36 g/mol
Exact Mass304.16
IUPAC Namecyclobutyl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccccc1F)N1CCCN(C(=O)C2CCC2)CC1
InChIInChI=1S/C17H21FN2O2/c18-15-8-2-1-7-14(15)17(22)20-10-4-9-19(11-12-20)16(21)13-5-3-6-13/h1-2,7-8,13H,3-6,9-12H2
InChIKeyGWPBVOOMKKMDAB-UHFFFAOYSA-N
XLogP2.30
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one
CID 78850383
1-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 33464627
cyclohex-3-en-1-yl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 78850162
[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopentylmethanone
CID 110797839
[1-(2-fluorobenzoyl)piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 3820047
[4-(2-fluorobenzoyl)piperazin-1-yl]-(1-methylpyrrolidin-3-yl)methanone
CID 142266464
cyclopropyl-[4-(2,3-difluorobenzoyl)piperazin-1-yl]methanone
CID 62648905
cyclopentyl-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 110797846
cyclopentyl-[4-(2,4-difluorobenzoyl)piperazin-1-yl]methanone
CID 110801627
[4-(5-chloronaphthalene-1-carbonyl)-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 77081749
(4-cyclopentylpiperazin-1-yl)-(2-fluorophenyl)methanone
CID 796441
[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78850151

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclobutyl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone (CID 78849804) is cyclobutyl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclobutyl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclobutyl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone is O=C(c1ccccc1F)N1CCCN(C(=O)C2CCC2)CC1.
What is the InChIKey of cyclobutyl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is GWPBVOOMKKMDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O2/c18-15-8-2-1-7-14(15)17(22)20-10-4-9-19(11-12-20)16(21)13-5-3-6-13/h1-2,7-8,13H,3-6,9-12H2.
What are the key properties of cyclobutyl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone?
cyclobutyl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 304.36 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 78849804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).