2-(4-ethylpiperazin-1-yl)-4-(1-fluorocyclohexa-2,4-dien-1-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

C23H32FN3 — CID 21120550

IUPAC2-(4-ethylpiperazin-1-yl)-4-(1-fluorocyclohexa-2,4-dien-1-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
SMILESCCN1CCN(c2cc(C3(F)C=CC=CC3)c3c(n2)CCCCCC3)CC1
InChIInChI=1S/C23H32FN3/c1-2-26-14-16-27(17-15-26)22-18-20(23(24)12-8-5-9-13-23)19-10-6-3-4-7-11-21(19)25-22/h5,8-9,12,18H,2-4,6-7,10-11,13-17H2,1H3
InChIKeyPDEJOVLHKAKRCU-UHFFFAOYSA-N
MW369.53 g/mol
LogP4.56
Rot. Bonds3

About 2-(4-ethylpiperazin-1-yl)-4-(1-fluorocyclohexa-2,4-dien-1-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

2-(4-ethylpiperazin-1-yl)-4-(1-fluorocyclohexa-2,4-dien-1-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine (PubChem CID 21120550) has the molecular formula C23H32FN3 and a molecular weight of 369.53 g/mol. Its IUPAC name is 2-(4-ethylpiperazin-1-yl)-4-(1-fluorocyclohexa-2,4-dien-1-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine.

Molecular Properties

Compound Name2-(4-ethylpiperazin-1-yl)-4-(1-fluorocyclohexa-2,4-dien-1-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
PubChem CID21120550
Molecular FormulaC23H32FN3
Molecular Weight369.53 g/mol
Exact Mass369.26
IUPAC Name2-(4-ethylpiperazin-1-yl)-4-(1-fluorocyclohexa-2,4-dien-1-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
SMILESCCN1CCN(c2cc(C3(F)C=CC=CC3)c3c(n2)CCCCCC3)CC1
InChIInChI=1S/C23H32FN3/c1-2-26-14-16-27(17-15-26)22-18-20(23(24)12-8-5-9-13-23)19-10-6-3-4-7-11-21(19)25-22/h5,8-9,12,18H,2-4,6-7,10-11,13-17H2,1H3
InChIKeyPDEJOVLHKAKRCU-UHFFFAOYSA-N
XLogP4.56
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(4-ethylpiperazin-1-yl)-4-(1-fluorocyclohexa-2,4-dien-1-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine with MolForge

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Related Compounds

4-(4-fluorophenyl)-2-(4-propylpiperazin-1-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
CID 15135953
4-(4-ethylpiperazin-1-yl)-2-phenyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
CID 139663427
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
1-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]azepane
CID 112888441
1-ethyl-4-(6-fluoro-2-pyridinyl)piperazine
CID 61230129
1-ethyl-4-[6-(4-ethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-1,4-diazepane
CID 166231873
N-cyclohexyl-4-(4-ethylpiperazin-1-yl)pyrimidin-2-amine
CID 112884933
4-(4-ethylpiperazin-1-yl)-6-methyl-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine
CID 112913275
1-[6-(4-ethylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]-2,3-dihydroindole
CID 112881040
2-(4-cyclopropylpiperazin-1-yl)-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
CID 15020817
1-ethyl-4-(6-ethynyl-4-propan-2-yl-2-pyridinyl)piperazine
CID 171723333
4-[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112870818

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylpiperazin-1-yl)-4-(1-fluorocyclohexa-2,4-dien-1-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine?
The IUPAC name of 2-(4-ethylpiperazin-1-yl)-4-(1-fluorocyclohexa-2,4-dien-1-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine (CID 21120550) is 2-(4-ethylpiperazin-1-yl)-4-(1-fluorocyclohexa-2,4-dien-1-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine.
What is the SMILES notation for 2-(4-ethylpiperazin-1-yl)-4-(1-fluorocyclohexa-2,4-dien-1-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine?
The canonical SMILES for 2-(4-ethylpiperazin-1-yl)-4-(1-fluorocyclohexa-2,4-dien-1-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine is CCN1CCN(c2cc(C3(F)C=CC=CC3)c3c(n2)CCCCCC3)CC1.
What is the InChIKey of 2-(4-ethylpiperazin-1-yl)-4-(1-fluorocyclohexa-2,4-dien-1-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine?
The InChIKey is PDEJOVLHKAKRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN3/c1-2-26-14-16-27(17-15-26)22-18-20(23(24)12-8-5-9-13-23)19-10-6-3-4-7-11-21(19)25-22/h5,8-9,12,18H,2-4,6-7,10-11,13-17H2,1H3.
What are the key properties of 2-(4-ethylpiperazin-1-yl)-4-(1-fluorocyclohexa-2,4-dien-1-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine?
2-(4-ethylpiperazin-1-yl)-4-(1-fluorocyclohexa-2,4-dien-1-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine has a molecular weight of 369.53 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylpiperazin-1-yl)-4-(1-fluorocyclohexa-2,4-dien-1-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine is sourced from PubChem (CID 21120550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).