(1R,4R)-1-[(1R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

C21H29FN2O2 — CID 90677113

IUPAC(1R,4R)-1-[(1R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1([C@@H](O)CN1CCN(c3ccc(F)cc3)CC1)C(=O)C2
InChIInChI=1S/C21H29FN2O2/c1-20(2)15-7-8-21(20,18(25)13-15)19(26)14-23-9-11-24(12-10-23)17-5-3-16(22)4-6-17/h3-6,15,19,26H,7-14H2,1-2H3/t15-,19+,21+/m1/s1
InChIKeyVDGABWROYPUGDF-JJXUHFIVSA-N
MW360.47 g/mol
LogP2.70
Rot. Bonds4

About (1R,4R)-1-[(1R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

(1R,4R)-1-[(1R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 90677113) has the molecular formula C21H29FN2O2 and a molecular weight of 360.47 g/mol. Its IUPAC name is (1R,4R)-1-[(1R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,4R)-1-[(1R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID90677113
Molecular FormulaC21H29FN2O2
Molecular Weight360.47 g/mol
Exact Mass360.22
IUPAC Name(1R,4R)-1-[(1R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1([C@@H](O)CN1CCN(c3ccc(F)cc3)CC1)C(=O)C2
InChIInChI=1S/C21H29FN2O2/c1-20(2)15-7-8-21(20,18(25)13-15)19(26)14-23-9-11-24(12-10-23)17-5-3-16(22)4-6-17/h3-6,15,19,26H,7-14H2,1-2H3/t15-,19+,21+/m1/s1
InChIKeyVDGABWROYPUGDF-JJXUHFIVSA-N
XLogP2.70
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,4R)-1-[(1R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one 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

(1R,4R)-1-[(1S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 90677116
(1R,4R)-1-(1,2-dihydroxyethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 15479319
(1R,4S)-1-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 7312449
(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 98587935
methyl 3-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylpropanoate
CID 43398425
(2S)-1-cyclopentyloxy-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 42588067
1-[4-(4-fluorophenyl)piperazin-1-yl]decan-2-ol
CID 110181226
1-butoxy-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 3667051
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-ol
CID 28957837
2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclohexan-1-ol
CID 62610058
1-cyclohexyloxy-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 44782587
6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-2,3-dihydro-[1,4]dithiino[2,3-c]pyrrole-5,7-dione
CID 71594025

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-1-[(1R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,4R)-1-[(1R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 90677113) is (1R,4R)-1-[(1R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,4R)-1-[(1R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,4R)-1-[(1R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is CC1(C)[C@@H]2CC[C@@]1([C@@H](O)CN1CCN(c3ccc(F)cc3)CC1)C(=O)C2.
What is the InChIKey of (1R,4R)-1-[(1R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is VDGABWROYPUGDF-JJXUHFIVSA-N. The full InChI is InChI=1S/C21H29FN2O2/c1-20(2)15-7-8-21(20,18(25)13-15)19(26)14-23-9-11-24(12-10-23)17-5-3-16(22)4-6-17/h3-6,15,19,26H,7-14H2,1-2H3/t15-,19+,21+/m1/s1.
What are the key properties of (1R,4R)-1-[(1R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
(1R,4R)-1-[(1R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 360.47 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-1-[(1R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 90677113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).