![5-{[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl}-1,6-diazatricyclo[6.2.2.0~2,7~]dodeca-2,4,6-triene-4-carbonitrile structure](/static/products/352/352662-94-3.png)
5-{[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl}-1,6-diazatricyclo[6.2.2.0~2,7~]dodeca-2,4,6-triene-4-carbonitrile
TL;DR: 5-{[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl}-1,6-diazatricyclo[6.2.2.0~2,7~]dodeca-2,4,6-triene-4-carbonitrile (CAS 352662-94-3) is a chemical compound with molecular formula C20H18FN3OS and molecular weight 367.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
Also Known As: 5-{[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl}-1,6-diazatricyclo[6.2.2.0~2,7~]dodeca-2,4,6-triene-4-carbonitrile, 6-((3-(4-fluorophenyl)-3-oxopropyl)thio)-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridine-7-carbonitrile, 6-{[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl}-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridine-7-carbonitrile
| Molecular Formula | C20H18FN3OS |
|---|---|
| Molecular Weight | 367.12 g/mol |
| LogP | 4.15488 |
| Topological Polar Surface Area | 56.99 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 367.11545 |
| Heavy Atoms | 26 |
| Complexity | 883.1647 |
Chemical Identifiers
| CAS Number | 352662-94-3 |
|---|---|
| SMILES | C1CN2CCC1C3=C2C=C(C(=N3)SCCC(=O)C4=CC=C(C=C4)F)C#N |
Product Overview
5-{[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl}-1,6-diazatricyclo[6.2.2.0~2,7~]dodeca-2,4,6-triene-4-carbonitrile (CAS 352662-94-3), with molecular formula C20H18FN3OS and molecular weight 367.12 g/mol. IUPAC: 5-[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile.
Chemical Property Profile of 5-{[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl}-1,6-diazatricyclo[6.2.2.0~2,7~]dodeca-2,4,6-triene-4-carbonitrile
Property Insights of 5-{[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl}-1,6-diazatricyclo[6.2.2.0~2,7~]dodeca-2,4,6-triene-4-carbonitrile
The XLogP value of 4.15488 indicates that 5-{[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl}-1,6-diazatricyclo[6.2.2.0~2,7~]dodeca-2,4,6-triene-4-carbonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 56.99 Ų, 5-{[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl}-1,6-diazatricyclo[6.2.2.0~2,7~]dodeca-2,4,6-triene-4-carbonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 5-{[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl}-1,6-diazatricyclo[6.2.2.0~2,7~]dodeca-2,4,6-triene-4-carbonitrile has 0 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 5-{[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl}-1,6-diazatricyclo[6.2.2.0~2,7~]dodeca-2,4,6-triene-4-carbonitrile?
The CAS number of 5-{[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl}-1,6-diazatricyclo[6.2.2.0~2,7~]dodeca-2,4,6-triene-4-carbonitrile is 352662-94-3.
What is the molecular formula of 5-{[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl}-1,6-diazatricyclo[6.2.2.0~2,7~]dodeca-2,4,6-triene-4-carbonitrile?
The molecular formula of 5-{[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl}-1,6-diazatricyclo[6.2.2.0~2,7~]dodeca-2,4,6-triene-4-carbonitrile is C20H18FN3OS.
What is the molecular weight of 5-{[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl}-1,6-diazatricyclo[6.2.2.0~2,7~]dodeca-2,4,6-triene-4-carbonitrile?
The molecular weight of 5-{[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl}-1,6-diazatricyclo[6.2.2.0~2,7~]dodeca-2,4,6-triene-4-carbonitrile is 367.12 g/mol.
Where can I buy 5-{[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl}-1,6-diazatricyclo[6.2.2.0~2,7~]dodeca-2,4,6-triene-4-carbonitrile?
You can request a quote for 5-{[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl}-1,6-diazatricyclo[6.2.2.0~2,7~]dodeca-2,4,6-triene-4-carbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-{[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl}-1,6-diazatricyclo[6.2.2.0~2,7~]dodeca-2,4,6-triene-4-carbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 5-{[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl}-1,6-diazatricyclo[6.2.2.0~2,7~]dodeca-2,4,6-triene-4-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.