4-(4-fluorophenyl)-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

C23H27FN2 — CID 139636068

IUPAC4-(4-fluorophenyl)-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
SMILESCN1CCC=C(c2cc(-c3ccc(F)cc3)c3c(n2)CCCCCC3)C1
InChIInChI=1S/C23H27FN2/c1-26-14-6-7-18(16-26)23-15-21(17-10-12-19(24)13-11-17)20-8-4-2-3-5-9-22(20)25-23/h7,10-13,15H,2-6,8-9,14,16H2,1H3
InChIKeyYEQWEDKMOSFUDD-UHFFFAOYSA-N
MW350.48 g/mol
LogP5.27
Rot. Bonds2

About 4-(4-fluorophenyl)-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

4-(4-fluorophenyl)-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine (PubChem CID 139636068) has the molecular formula C23H27FN2 and a molecular weight of 350.48 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
PubChem CID139636068
Molecular FormulaC23H27FN2
Molecular Weight350.48 g/mol
Exact Mass350.22
IUPAC Name4-(4-fluorophenyl)-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
SMILESCN1CCC=C(c2cc(-c3ccc(F)cc3)c3c(n2)CCCCCC3)C1
InChIInChI=1S/C23H27FN2/c1-26-14-6-7-18(16-26)23-15-21(17-10-12-19(24)13-11-17)20-8-4-2-3-5-9-22(20)25-23/h7,10-13,15H,2-6,8-9,14,16H2,1H3
InChIKeyYEQWEDKMOSFUDD-UHFFFAOYSA-N
XLogP5.27
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.48
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine?
The IUPAC name of 4-(4-fluorophenyl)-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine (CID 139636068) is 4-(4-fluorophenyl)-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine.
What is the SMILES notation for 4-(4-fluorophenyl)-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine?
The canonical SMILES for 4-(4-fluorophenyl)-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine is CN1CCC=C(c2cc(-c3ccc(F)cc3)c3c(n2)CCCCCC3)C1.
What is the InChIKey of 4-(4-fluorophenyl)-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine?
The InChIKey is YEQWEDKMOSFUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2/c1-26-14-6-7-18(16-26)23-15-21(17-10-12-19(24)13-11-17)20-8-4-2-3-5-9-22(20)25-23/h7,10-13,15H,2-6,8-9,14,16H2,1H3.
What are the key properties of 4-(4-fluorophenyl)-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine?
4-(4-fluorophenyl)-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine has a molecular weight of 350.48 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine is sourced from PubChem (CID 139636068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).