2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone

C20H25FN2O2 — CID 47024463

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone
SMILESO=C(CC1CC2CCC1C2)N1CCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C20H25FN2O2/c21-18-3-1-2-16(12-18)20(25)23-8-6-22(7-9-23)19(24)13-17-11-14-4-5-15(17)10-14/h1-3,12,14-15,17H,4-11,13H2
InChIKeyKPMJUGHBLVVVEL-UHFFFAOYSA-N
MW344.43 g/mol
LogP2.94
Rot. Bonds3

About 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone

2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone (PubChem CID 47024463) has the molecular formula C20H25FN2O2 and a molecular weight of 344.43 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone
PubChem CID47024463
Molecular FormulaC20H25FN2O2
Molecular Weight344.43 g/mol
Exact Mass344.19
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone
SMILESO=C(CC1CC2CCC1C2)N1CCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C20H25FN2O2/c21-18-3-1-2-16(12-18)20(25)23-8-6-22(7-9-23)19(24)13-17-11-14-4-5-15(17)10-14/h1-3,12,14-15,17H,4-11,13H2
InChIKeyKPMJUGHBLVVVEL-UHFFFAOYSA-N
XLogP2.94
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 98685848
2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 46413390
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 11939718
1-(4-acetylpiperazin-1-yl)-2-(2-bicyclo[2.2.1]heptanyl)ethanone
CID 78783667
phenyl 4-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]piperazine-1-carboxylate
CID 98786241
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26559319
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-[(2S)-oxetan-2-yl]propan-1-one
CID 164631101
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 119710242
2-(3,4-dihydro-2H-chromen-4-yl)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone
CID 126780755
2-[4-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 21174709
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-piperidin-1-ylethanone
CID 98079737

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone (CID 47024463) is 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone is O=C(CC1CC2CCC1C2)N1CCN(C(=O)c2cccc(F)c2)CC1.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone?
The InChIKey is KPMJUGHBLVVVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O2/c21-18-3-1-2-16(12-18)20(25)23-8-6-22(7-9-23)19(24)13-17-11-14-4-5-15(17)10-14/h1-3,12,14-15,17H,4-11,13H2.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone?
2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone has a molecular weight of 344.43 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 47024463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).