1-(4-cyclopentyl-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butane-1,4-dione

C20H27FN2O2 — CID 70754899

IUPAC1-(4-cyclopentyl-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCCN(C2CCCC2)CC1)c1ccc(F)cc1
InChIInChI=1S/C20H27FN2O2/c21-17-8-6-16(7-9-17)19(24)10-11-20(25)23-13-3-12-22(14-15-23)18-4-1-2-5-18/h6-9,18H,1-5,10-15H2
InChIKeyVQDKAWJCQMCDBQ-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.27
Rot. Bonds5

About 1-(4-cyclopentyl-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butane-1,4-dione

1-(4-cyclopentyl-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butane-1,4-dione (PubChem CID 70754899) has the molecular formula C20H27FN2O2 and a molecular weight of 346.45 g/mol. Its IUPAC name is 1-(4-cyclopentyl-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-(4-cyclopentyl-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butane-1,4-dione
PubChem CID70754899
Molecular FormulaC20H27FN2O2
Molecular Weight346.45 g/mol
Exact Mass346.21
IUPAC Name1-(4-cyclopentyl-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCCN(C2CCCC2)CC1)c1ccc(F)cc1
InChIInChI=1S/C20H27FN2O2/c21-17-8-6-16(7-9-17)19(24)10-11-20(25)23-13-3-12-22(14-15-23)18-4-1-2-5-18/h6-9,18H,1-5,10-15H2
InChIKeyVQDKAWJCQMCDBQ-UHFFFAOYSA-N
XLogP3.27
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenyl)-4-(4-cyclopropyl-1,4-diazepan-1-yl)butane-1,4-dione;hydrochloride
CID 18456239
1-(4-chlorophenyl)-4-(4-cyclopentylpiperazin-1-yl)butane-1,4-dione;4-(4-chlorophenyl)-4-oxobutanoic acid;1-cyclopentylpiperazine
CID 162020921
1-(4-cyclopentylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 110708885
1-(4-cyclohexylpiperazin-1-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 18456270
1-(4-cyclopropyl-1,4-diazepan-1-yl)-4-(3,4-dimethoxyphenyl)butane-1,4-dione;hydrochloride
CID 18456324
1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-4-(4-ethylphenyl)butane-1,4-dione
CID 95157083
1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidine-4-carbonitrile
CID 49064717
1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 70717810
3-amino-1-(4-cyclopentyl-1,4-diazepan-1-yl)propan-1-one
CID 83634844
1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-4-(4-propylphenyl)butane-1,4-dione
CID 95158971
1-(4-cyclopentylpiperazin-1-yl)-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione
CID 134020740
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(4-fluorophenyl)butan-1-one;hydron;dichloride
CID 91986243

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopentyl-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butane-1,4-dione?
The IUPAC name of 1-(4-cyclopentyl-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butane-1,4-dione (CID 70754899) is 1-(4-cyclopentyl-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butane-1,4-dione.
What is the SMILES notation for 1-(4-cyclopentyl-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butane-1,4-dione?
The canonical SMILES for 1-(4-cyclopentyl-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butane-1,4-dione is O=C(CCC(=O)N1CCCN(C2CCCC2)CC1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-cyclopentyl-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butane-1,4-dione?
The InChIKey is VQDKAWJCQMCDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O2/c21-17-8-6-16(7-9-17)19(24)10-11-20(25)23-13-3-12-22(14-15-23)18-4-1-2-5-18/h6-9,18H,1-5,10-15H2.
What are the key properties of 1-(4-cyclopentyl-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butane-1,4-dione?
1-(4-cyclopentyl-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butane-1,4-dione has a molecular weight of 346.45 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopentyl-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butane-1,4-dione is sourced from PubChem (CID 70754899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).