4-[[2-[[4-(4-fluorophenoxy)piperidin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

C28H37FN2O3 — CID 123672409

IUPAC4-[[2-[[4-(4-fluorophenoxy)piperidin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESOc1c2c(c(O)n1CC1CCCCC1CN1CCC(Oc3ccc(F)cc3)CC1)C1CCC2C1
InChIInChI=1S/C28H37FN2O3/c29-22-7-9-23(10-8-22)34-24-11-13-30(14-12-24)16-20-3-1-2-4-21(20)17-31-27(32)25-18-5-6-19(15-18)26(25)28(31)33/h7-10,18-21,24,32-33H,1-6,11-17H2
InChIKeySYTKWPYMFQIKQM-UHFFFAOYSA-N
MW468.61 g/mol
LogP5.75
Rot. Bonds6

About 4-[[2-[[4-(4-fluorophenoxy)piperidin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

4-[[2-[[4-(4-fluorophenoxy)piperidin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (PubChem CID 123672409) has the molecular formula C28H37FN2O3 and a molecular weight of 468.61 g/mol. Its IUPAC name is 4-[[2-[[4-(4-fluorophenoxy)piperidin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.

Molecular Properties

Compound Name4-[[2-[[4-(4-fluorophenoxy)piperidin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
PubChem CID123672409
Molecular FormulaC28H37FN2O3
Molecular Weight468.61 g/mol
Exact Mass468.28
IUPAC Name4-[[2-[[4-(4-fluorophenoxy)piperidin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESOc1c2c(c(O)n1CC1CCCCC1CN1CCC(Oc3ccc(F)cc3)CC1)C1CCC2C1
InChIInChI=1S/C28H37FN2O3/c29-22-7-9-23(10-8-22)34-24-11-13-30(14-12-24)16-20-3-1-2-4-21(20)17-31-27(32)25-18-5-6-19(15-18)26(25)28(31)33/h7-10,18-21,24,32-33H,1-6,11-17H2
InChIKeySYTKWPYMFQIKQM-UHFFFAOYSA-N
XLogP5.75
TPSA57.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.61
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[2-[[4-(4-fluorophenoxy)piperidin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol 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

2-[4-[4-(4-Fluorophenoxy)piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54260256
4-[[2-[[4-[Bis(4-fluorophenyl)methylidene]piperidin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 123283640
4-[[2-[2-[4-(8-Fluoro-4-methyl-2,3-dihydro-1-benzoxepin-5-yl)cycloheptyl]propyl]-3-methylidenecyclopropyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 123575962
2-[[2-[[4-(4-Fluorophenoxy)piperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123827329
4-[2-[2-[2-[2-[4-[1-(4-Hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90908599
4-(4-Ethoxyphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 90943821
4-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 90952076
(1R,7S,8S,11R)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatetracyclo[5.4.1.02,6.08,11]dodeca-2,5,9-triene-3,5-diol
CID 90974536
(1R,7S)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 91339557
4-[2-[2-[4-[1-(4-Hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 91362748
4-[[2-[[4-(2-Methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 123317538
4-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 124008717

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[4-(4-fluorophenoxy)piperidin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The IUPAC name of 4-[[2-[[4-(4-fluorophenoxy)piperidin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (CID 123672409) is 4-[[2-[[4-(4-fluorophenoxy)piperidin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.
What is the SMILES notation for 4-[[2-[[4-(4-fluorophenoxy)piperidin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The canonical SMILES for 4-[[2-[[4-(4-fluorophenoxy)piperidin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is Oc1c2c(c(O)n1CC1CCCCC1CN1CCC(Oc3ccc(F)cc3)CC1)C1CCC2C1.
What is the InChIKey of 4-[[2-[[4-(4-fluorophenoxy)piperidin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The InChIKey is SYTKWPYMFQIKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN2O3/c29-22-7-9-23(10-8-22)34-24-11-13-30(14-12-24)16-20-3-1-2-4-21(20)17-31-27(32)25-18-5-6-19(15-18)26(25)28(31)33/h7-10,18-21,24,32-33H,1-6,11-17H2.
What are the key properties of 4-[[2-[[4-(4-fluorophenoxy)piperidin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
4-[[2-[[4-(4-fluorophenoxy)piperidin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol has a molecular weight of 468.61 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[4-(4-fluorophenoxy)piperidin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is sourced from PubChem (CID 123672409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).