1-[4-[4-[(7R)-bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl]piperazin-1-yl]phenyl]ethanone

C21H22N2O2 — CID 95777136

IUPAC1-[4-[4-[(7R)-bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)[C@@H]3Cc4ccccc43)CC2)cc1
InChIInChI=1S/C21H22N2O2/c1-15(24)16-6-8-18(9-7-16)22-10-12-23(13-11-22)21(25)20-14-17-4-2-3-5-19(17)20/h2-9,20H,10-14H2,1H3/t20-/m1/s1
InChIKeyXDRHXDUXBQGFES-HXUWFJFHSA-N
MW334.42 g/mol
LogP2.88
Rot. Bonds3

About 1-[4-[4-[(7R)-bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl]piperazin-1-yl]phenyl]ethanone

1-[4-[4-[(7R)-bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl]piperazin-1-yl]phenyl]ethanone (PubChem CID 95777136) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-[4-[4-[(7R)-bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(7R)-bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl]piperazin-1-yl]phenyl]ethanone
PubChem CID95777136
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name1-[4-[4-[(7R)-bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)[C@@H]3Cc4ccccc43)CC2)cc1
InChIInChI=1S/C21H22N2O2/c1-15(24)16-6-8-18(9-7-16)22-10-12-23(13-11-22)21(25)20-14-17-4-2-3-5-19(17)20/h2-9,20H,10-14H2,1H3/t20-/m1/s1
InChIKeyXDRHXDUXBQGFES-HXUWFJFHSA-N
XLogP2.88
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-[4-[(7R)-bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl]piperazin-1-yl]phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)piperidin-4-one
CID 66395152
7-bicyclo[4.2.0]octa-1,3,5-trienyl-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66395557
(1R,2S,3S,4R)-3-[4-(4-acetylphenyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98299268
3-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)piperazin-1-yl]propanoic acid
CID 66396669
2,3-dihydro-1H-inden-2-yl-(4-phenylpiperazin-1-yl)methanone
CID 112532321
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
(2S)-2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 92880608
1-[4-(4-cyclopentylpiperazin-1-yl)phenyl]ethanone
CID 10149338
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-bromoethanone
CID 63681378
1-[4-[4-(4-morpholin-4-ylphenyl)piperazin-1-yl]phenyl]ethanone
CID 20729332
7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119580377
(2S)-2-[4-(4-acetylphenyl)piperazine-1-carbonyl]pyrrolidine-1-carboxamide
CID 74233374

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(7R)-bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl]piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[(7R)-bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl]piperazin-1-yl]phenyl]ethanone (CID 95777136) is 1-[4-[4-[(7R)-bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl]piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[(7R)-bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl]piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[(7R)-bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl]piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)[C@@H]3Cc4ccccc43)CC2)cc1.
What is the InChIKey of 1-[4-[4-[(7R)-bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl]piperazin-1-yl]phenyl]ethanone?
The InChIKey is XDRHXDUXBQGFES-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-15(24)16-6-8-18(9-7-16)22-10-12-23(13-11-22)21(25)20-14-17-4-2-3-5-19(17)20/h2-9,20H,10-14H2,1H3/t20-/m1/s1.
What are the key properties of 1-[4-[4-[(7R)-bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl]piperazin-1-yl]phenyl]ethanone?
1-[4-[4-[(7R)-bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 334.42 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(7R)-bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 95777136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).