exo-8-[Bis(2-chlorophenyl)methyl]-3-(5-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octane

C25H23Cl2FN2 — CID 44248789

IUPAC(1S,5R)-8-[bis(2-chlorophenyl)methyl]-3-(5-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octane
SMILESC1C[C@H]2CC(C[C@@H]1N2C(C3=CC=CC=C3Cl)C4=CC=CC=C4Cl)C5=NC=C(C=C5)F
InChIInChI=1S/C25H23Cl2FN2/c26-22-7-3-1-5-20(22)25(21-6-2-4-8-23(21)27)30-18-10-11-19(30)14-16(13-18)24-12-9-17(28)15-29-24/h1-9,12,15-16,18-19,25H,10-11,13-14H2/t16?,18-,19+
InChIKeyDUPSKIYDOWRLEX-JLYLLQBASA-N
MW441.40 g/mol
LogP6.60
Rot. Bonds4

About exo-8-[Bis(2-chlorophenyl)methyl]-3-(5-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octane

exo-8-[Bis(2-chlorophenyl)methyl]-3-(5-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octane (PubChem CID 44248789) has the molecular formula C25H23Cl2FN2 and a molecular weight of 441.40 g/mol. Its IUPAC name is (1S,5R)-8-[bis(2-chlorophenyl)methyl]-3-(5-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Nameexo-8-[Bis(2-chlorophenyl)methyl]-3-(5-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octane
PubChem CID44248789
Molecular FormulaC25H23Cl2FN2
Molecular Weight441.40 g/mol
Exact Mass440.12
IUPAC Name(1S,5R)-8-[bis(2-chlorophenyl)methyl]-3-(5-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octane
SMILESC1C[C@H]2CC(C[C@@H]1N2C(C3=CC=CC=C3Cl)C4=CC=CC=C4Cl)C5=NC=C(C=C5)F
InChIInChI=1S/C25H23Cl2FN2/c26-22-7-3-1-5-20(22)25(21-6-2-4-8-23(21)27)30-18-10-11-19(30)14-16(13-18)24-12-9-17(28)15-29-24/h1-9,12,15-16,18-19,25H,10-11,13-14H2/t16?,18-,19+
InChIKeyDUPSKIYDOWRLEX-JLYLLQBASA-N
XLogP6.60
TPSA16.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity541

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.40
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze exo-8-[Bis(2-chlorophenyl)methyl]-3-(5-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octane with MolForge

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Related Compounds

(+-)-Chlorpheniramine
CID 2725
Dexchlorpheniramine
CID 33036
(-)-Chlorpheniramine
CID 716121
13-Chloro-2-(1-ethylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 10315110
13-Chloro-2-(1-propan-2-ylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 68168663
4-[2-(4-Chloro-phenyl)-5-(1-methyl-piperidin-4-yl)-1H-pyrrol-3-yl]-pyridine
CID 44399649
N-Methyldesloratadine
CID 31843
4-[2-(3-Chloro-4-fluoro-phenyl)-5-(1-methyl-piperidin-4-yl)-1H-pyrrol-3-yl]-pyridine
CID 44399361
(1R,2R,4R)-2-[6-chloro-5-(2-fluoro-4-pyridinyl)-3-pyridinyl]-7-methyl-7-azabicyclo[2.2.1]heptane
CID 44427411
(1R,2R,4R)-2-[6-chloro-5-(6-fluoro-3-pyridinyl)-3-pyridinyl]-7-methyl-7-azabicyclo[2.2.1]heptane
CID 44427418
(+/-)-Homoepibatidine
CID 45263462
13-Chloro-2-[1-(cyclopropylmethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 155519275

Frequently Asked Questions

What is the IUPAC name of exo-8-[Bis(2-chlorophenyl)methyl]-3-(5-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of exo-8-[Bis(2-chlorophenyl)methyl]-3-(5-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octane (CID 44248789) is (1S,5R)-8-[bis(2-chlorophenyl)methyl]-3-(5-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for exo-8-[Bis(2-chlorophenyl)methyl]-3-(5-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for exo-8-[Bis(2-chlorophenyl)methyl]-3-(5-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octane is C1C[C@H]2CC(C[C@@H]1N2C(C3=CC=CC=C3Cl)C4=CC=CC=C4Cl)C5=NC=C(C=C5)F.
What is the InChIKey of exo-8-[Bis(2-chlorophenyl)methyl]-3-(5-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octane?
The InChIKey is DUPSKIYDOWRLEX-JLYLLQBASA-N. The full InChI is InChI=1S/C25H23Cl2FN2/c26-22-7-3-1-5-20(22)25(21-6-2-4-8-23(21)27)30-18-10-11-19(30)14-16(13-18)24-12-9-17(28)15-29-24/h1-9,12,15-16,18-19,25H,10-11,13-14H2/t16?,18-,19+.
What are the key properties of exo-8-[Bis(2-chlorophenyl)methyl]-3-(5-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octane?
exo-8-[Bis(2-chlorophenyl)methyl]-3-(5-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octane has a molecular weight of 441.40 g/mol, XLogP of 6.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for exo-8-[Bis(2-chlorophenyl)methyl]-3-(5-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 44248789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).