[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-[4-(5-ethylidene-7,8-dihydro-6H-naphthalen-2-yl)-2-fluorophenyl]methanone

C28H32FN3O2 — CID 123495845

IUPAC[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-[4-(5-ethylidene-7,8-dihydro-6H-naphthalen-2-yl)-2-fluorophenyl]methanone
SMILESCC=C1CCCc2cc(-c3ccc(C(=O)N4CCN(C(=O)C5(N)CCC5)CC4)c(F)c3)ccc21
InChIInChI=1S/C28H32FN3O2/c1-2-19-5-3-6-22-17-20(7-9-23(19)22)21-8-10-24(25(29)18-21)26(33)31-13-15-32(16-14-31)27(34)28(30)11-4-12-28/h2,7-10,17-18H,3-6,11-16,30H2,1H3
InChIKeyMBWIWYMMLPYKPG-UHFFFAOYSA-N
MW461.58 g/mol
LogP4.40
Rot. Bonds3

About [4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-[4-(5-ethylidene-7,8-dihydro-6H-naphthalen-2-yl)-2-fluorophenyl]methanone

[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-[4-(5-ethylidene-7,8-dihydro-6H-naphthalen-2-yl)-2-fluorophenyl]methanone (PubChem CID 123495845) has the molecular formula C28H32FN3O2 and a molecular weight of 461.58 g/mol. Its IUPAC name is [4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-[4-(5-ethylidene-7,8-dihydro-6H-naphthalen-2-yl)-2-fluorophenyl]methanone.

Molecular Properties

Compound Name[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-[4-(5-ethylidene-7,8-dihydro-6H-naphthalen-2-yl)-2-fluorophenyl]methanone
PubChem CID123495845
Molecular FormulaC28H32FN3O2
Molecular Weight461.58 g/mol
Exact Mass461.25
IUPAC Name[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-[4-(5-ethylidene-7,8-dihydro-6H-naphthalen-2-yl)-2-fluorophenyl]methanone
SMILESCC=C1CCCc2cc(-c3ccc(C(=O)N4CCN(C(=O)C5(N)CCC5)CC4)c(F)c3)ccc21
InChIInChI=1S/C28H32FN3O2/c1-2-19-5-3-6-22-17-20(7-9-23(19)22)21-8-10-24(25(29)18-21)26(33)31-13-15-32(16-14-31)27(34)28(30)11-4-12-28/h2,7-10,17-18H,3-6,11-16,30H2,1H3
InChIKeyMBWIWYMMLPYKPG-UHFFFAOYSA-N
XLogP4.40
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methanone
CID 118621425
[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-[2-fluoro-4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone
CID 118639685
[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 119316330
[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[2-fluoro-4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone
CID 118639745
[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone;hydrochloride
CID 119307828
[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 119300875
[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 118621873
(2-fluoro-4-pyridin-4-ylphenyl)-pyrrolidin-1-ylmethanone
CID 143120198
[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 119281941
[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-[4-(1,3-dimethylindazol-5-yl)phenyl]methanone
CID 118621575
(4-aminopiperidin-1-yl)-[2-fluoro-4-(4-methoxyphenyl)phenyl]methanone
CID 119375419
2-[(3R)-1-cyclobutylpyrrolidin-3-yl]-6-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one
CID 57463597

Frequently Asked Questions

What is the IUPAC name of [4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-[4-(5-ethylidene-7,8-dihydro-6H-naphthalen-2-yl)-2-fluorophenyl]methanone?
The IUPAC name of [4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-[4-(5-ethylidene-7,8-dihydro-6H-naphthalen-2-yl)-2-fluorophenyl]methanone (CID 123495845) is [4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-[4-(5-ethylidene-7,8-dihydro-6H-naphthalen-2-yl)-2-fluorophenyl]methanone.
What is the SMILES notation for [4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-[4-(5-ethylidene-7,8-dihydro-6H-naphthalen-2-yl)-2-fluorophenyl]methanone?
The canonical SMILES for [4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-[4-(5-ethylidene-7,8-dihydro-6H-naphthalen-2-yl)-2-fluorophenyl]methanone is CC=C1CCCc2cc(-c3ccc(C(=O)N4CCN(C(=O)C5(N)CCC5)CC4)c(F)c3)ccc21.
What is the InChIKey of [4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-[4-(5-ethylidene-7,8-dihydro-6H-naphthalen-2-yl)-2-fluorophenyl]methanone?
The InChIKey is MBWIWYMMLPYKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O2/c1-2-19-5-3-6-22-17-20(7-9-23(19)22)21-8-10-24(25(29)18-21)26(33)31-13-15-32(16-14-31)27(34)28(30)11-4-12-28/h2,7-10,17-18H,3-6,11-16,30H2,1H3.
What are the key properties of [4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-[4-(5-ethylidene-7,8-dihydro-6H-naphthalen-2-yl)-2-fluorophenyl]methanone?
[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-[4-(5-ethylidene-7,8-dihydro-6H-naphthalen-2-yl)-2-fluorophenyl]methanone has a molecular weight of 461.58 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-[4-(5-ethylidene-7,8-dihydro-6H-naphthalen-2-yl)-2-fluorophenyl]methanone is sourced from PubChem (CID 123495845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).