1-[4-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one

C22H30FN3O3 — CID 78850383

IUPAC1-[4-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC(C(=O)N2CCCN(C(=O)c3ccccc3F)CC2)CC1
InChIInChI=1S/C22H30FN3O3/c1-16(2)20(27)26-12-8-17(9-13-26)21(28)24-10-5-11-25(15-14-24)22(29)18-6-3-4-7-19(18)23/h3-4,6-7,16-17H,5,8-15H2,1-2H3
InChIKeyWNNKGSMPEPTJPB-UHFFFAOYSA-N
MW403.50 g/mol
LogP2.39
Rot. Bonds3

About 1-[4-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one

1-[4-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one (PubChem CID 78850383) has the molecular formula C22H30FN3O3 and a molecular weight of 403.50 g/mol. Its IUPAC name is 1-[4-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one
PubChem CID78850383
Molecular FormulaC22H30FN3O3
Molecular Weight403.50 g/mol
Exact Mass403.23
IUPAC Name1-[4-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC(C(=O)N2CCCN(C(=O)c3ccccc3F)CC2)CC1
InChIInChI=1S/C22H30FN3O3/c1-16(2)20(27)26-12-8-17(9-13-26)21(28)24-10-5-11-25(15-14-24)22(29)18-6-3-4-7-19(18)23/h3-4,6-7,16-17H,5,8-15H2,1-2H3
InChIKeyWNNKGSMPEPTJPB-UHFFFAOYSA-N
XLogP2.39
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one with MolForge

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Related Compounds

cyclobutyl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 78849804
1-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 33464627
[4-(2-fluorobenzoyl)piperazin-1-yl]-(1-methylpyrrolidin-3-yl)methanone
CID 142266464
cyclohex-3-en-1-yl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 78850162
(2S)-2-amino-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one;hydrochloride
CID 119282161
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2,2-diphenylethanone
CID 78849819
[1-(2-methylbenzoyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 70845735
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-methylpropan-1-one
CID 110365462
1-[4-(2-cyclobutyloxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 75372240
[1-(2,4-difluorobenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 78803342
[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[2-(methoxymethyl)phenyl]methanone
CID 78861722
cyclopropyl-[4-(2,3-difluorobenzoyl)piperazin-1-yl]methanone
CID 62648905

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one (CID 78850383) is 1-[4-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCC(C(=O)N2CCCN(C(=O)c3ccccc3F)CC2)CC1.
What is the InChIKey of 1-[4-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one?
The InChIKey is WNNKGSMPEPTJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O3/c1-16(2)20(27)26-12-8-17(9-13-26)21(28)24-10-5-11-25(15-14-24)22(29)18-6-3-4-7-19(18)23/h3-4,6-7,16-17H,5,8-15H2,1-2H3.
What are the key properties of 1-[4-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one?
1-[4-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 403.50 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 78850383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).