4-(4-fluorophenyl)-2-[4-(1,1,2,2,2-pentadeuterioethyl)piperazin-1-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

C23H30FN3 — CID 71314128

IUPAC4-(4-fluorophenyl)-2-[4-(1,1,2,2,2-pentadeuterioethyl)piperazin-1-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
SMILES[2H]C([2H])([2H])C([2H])([2H])N1CCN(c2cc(-c3ccc(F)cc3)c3c(n2)CCCCCC3)CC1
InChIInChI=1S/C23H30FN3/c1-2-26-13-15-27(16-14-26)23-17-21(18-9-11-19(24)12-10-18)20-7-5-3-4-6-8-22(20)25-23/h9-12,17H,2-8,13-16H2,1H3/i1D3,2D2
InChIKeyXVGOZDAJGBALKS-ZBJDZAJPSA-N
MW372.54 g/mol
LogP4.69
Rot. Bonds4

About 4-(4-fluorophenyl)-2-[4-(1,1,2,2,2-pentadeuterioethyl)piperazin-1-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

4-(4-fluorophenyl)-2-[4-(1,1,2,2,2-pentadeuterioethyl)piperazin-1-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine (PubChem CID 71314128) has the molecular formula C23H30FN3 and a molecular weight of 372.54 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-[4-(1,1,2,2,2-pentadeuterioethyl)piperazin-1-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-[4-(1,1,2,2,2-pentadeuterioethyl)piperazin-1-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
PubChem CID71314128
Molecular FormulaC23H30FN3
Molecular Weight372.54 g/mol
Exact Mass372.27
IUPAC Name4-(4-fluorophenyl)-2-[4-(1,1,2,2,2-pentadeuterioethyl)piperazin-1-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
SMILES[2H]C([2H])([2H])C([2H])([2H])N1CCN(c2cc(-c3ccc(F)cc3)c3c(n2)CCCCCC3)CC1
InChIInChI=1S/C23H30FN3/c1-2-26-13-15-27(16-14-26)23-17-21(18-9-11-19(24)12-10-18)20-7-5-3-4-6-8-22(20)25-23/h9-12,17H,2-8,13-16H2,1H3/i1D3,2D2
InChIKeyXVGOZDAJGBALKS-ZBJDZAJPSA-N
XLogP4.69
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(4-fluorophenyl)-2-[4-(1,1,2,2,2-pentadeuterioethyl)piperazin-1-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine 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

4-(4-fluorophenyl)-2-(4-propylpiperazin-1-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
CID 15135953
2-(4-cyclopropylpiperazin-1-yl)-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
CID 15020817
4-(4-fluorophenyl)-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
CID 139636068
2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
CID 139636097
4-[4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]-1-methylpiperidin-4-ol
CID 139636090
1-benzyl-4-[4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]piperidin-4-ol
CID 139636095
2-(4-fluorophenyl)-4-piperazin-1-yl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
CID 139665129
4-(4-ethylpiperazin-1-yl)-6-(4-fluorophenyl)-2-phenylpyrimidine
CID 69355120
2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine
CID 146074504
2-(4-ethylpiperazin-1-yl)-4-(1-fluorocyclohexa-2,4-dien-1-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
CID 21120550
2-[4-[6-ethyl-2-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]acetic acid
CID 56768570
2-(4-fluorophenyl)-5,6,7,8-tetrahydroquinazolin-4-amine
CID 62191740

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-[4-(1,1,2,2,2-pentadeuterioethyl)piperazin-1-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine?
The IUPAC name of 4-(4-fluorophenyl)-2-[4-(1,1,2,2,2-pentadeuterioethyl)piperazin-1-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine (CID 71314128) is 4-(4-fluorophenyl)-2-[4-(1,1,2,2,2-pentadeuterioethyl)piperazin-1-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine.
What is the SMILES notation for 4-(4-fluorophenyl)-2-[4-(1,1,2,2,2-pentadeuterioethyl)piperazin-1-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine?
The canonical SMILES for 4-(4-fluorophenyl)-2-[4-(1,1,2,2,2-pentadeuterioethyl)piperazin-1-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine is [2H]C([2H])([2H])C([2H])([2H])N1CCN(c2cc(-c3ccc(F)cc3)c3c(n2)CCCCCC3)CC1.
What is the InChIKey of 4-(4-fluorophenyl)-2-[4-(1,1,2,2,2-pentadeuterioethyl)piperazin-1-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine?
The InChIKey is XVGOZDAJGBALKS-ZBJDZAJPSA-N. The full InChI is InChI=1S/C23H30FN3/c1-2-26-13-15-27(16-14-26)23-17-21(18-9-11-19(24)12-10-18)20-7-5-3-4-6-8-22(20)25-23/h9-12,17H,2-8,13-16H2,1H3/i1D3,2D2.
What are the key properties of 4-(4-fluorophenyl)-2-[4-(1,1,2,2,2-pentadeuterioethyl)piperazin-1-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine?
4-(4-fluorophenyl)-2-[4-(1,1,2,2,2-pentadeuterioethyl)piperazin-1-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine has a molecular weight of 372.54 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-[4-(1,1,2,2,2-pentadeuterioethyl)piperazin-1-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine is sourced from PubChem (CID 71314128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).