2-amino-1-{4-fluoro-3-nitrophenyl}-4-{6-nitro-1,3-benzodioxol-5-yl}-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
TL;DR: 2-amino-1-{4-fluoro-3-nitrophenyl}-4-{6-nitro-1,3-benzodioxol-5-yl}-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile (CAS 514800-40-9) is a chemical compound with molecular formula C23H16FN5O7 and molecular weight 493.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-amino-1-(4-fluoro-3-nitrophenyl)-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Also Known As: 2-amino-1-{4-fluoro-3-nitrophenyl}-4-{6-nitro-1,3-benzodioxol-5-yl}-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile, 2-amino-1-(4-fluoro-3-nitrophenyl)-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile, 2-amino-1-(4-fluoro-3-nitrophenyl)-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile, 2-AMINO-1-(4-FLUORO-3-NITROPHENYL)-4-(6-NITRO-1,3-BENZODIOXOL-5-YL)-5-OXO-1,4,5,6,7,8-HEXAHYDRO-3-QUINOLINECARBONITRILE
| Molecular Formula | C23H16FN5O7 |
|---|---|
| Molecular Weight | 493.10 g/mol |
| LogP | 3.67558 |
| Topological Polar Surface Area | 174.86 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 4 |
| Exact Mass | 493.10336 |
| Heavy Atoms | 36 |
| Complexity | 1475.9264 |
Chemical Identifiers
| CAS Number | 514800-40-9 |
|---|---|
| SMILES | C1CC2=C(C(C(=C(N2C3=CC(=C(C=C3)F)[N+](=O)[O-])N)C#N)C4=CC5=C(C=C4[N+](=O)[O-])OCO5)C(=O)C1 |
Product Overview
2-amino-1-{4-fluoro-3-nitrophenyl}-4-{6-nitro-1,3-benzodioxol-5-yl}-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile (CAS 514800-40-9), with molecular formula C23H16FN5O7 and molecular weight 493.10 g/mol. IUPAC: 2-amino-1-(4-fluoro-3-nitrophenyl)-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
Chemical Property Profile of 2-amino-1-{4-fluoro-3-nitrophenyl}-4-{6-nitro-1,3-benzodioxol-5-yl}-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
Property Insights of 2-amino-1-{4-fluoro-3-nitrophenyl}-4-{6-nitro-1,3-benzodioxol-5-yl}-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
The XLogP value of 3.67558 indicates that 2-amino-1-{4-fluoro-3-nitrophenyl}-4-{6-nitro-1,3-benzodioxol-5-yl}-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 174.86 Ų indicates high polarity, suggesting 2-amino-1-{4-fluoro-3-nitrophenyl}-4-{6-nitro-1,3-benzodioxol-5-yl}-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 2-amino-1-{4-fluoro-3-nitrophenyl}-4-{6-nitro-1,3-benzodioxol-5-yl}-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile has 1 hydrogen bond donor(s) and 10 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 2-amino-1-{4-fluoro-3-nitrophenyl}-4-{6-nitro-1,3-benzodioxol-5-yl}-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile?
The CAS number of 2-amino-1-{4-fluoro-3-nitrophenyl}-4-{6-nitro-1,3-benzodioxol-5-yl}-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile is 514800-40-9.
What is the molecular formula of 2-amino-1-{4-fluoro-3-nitrophenyl}-4-{6-nitro-1,3-benzodioxol-5-yl}-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile?
The molecular formula of 2-amino-1-{4-fluoro-3-nitrophenyl}-4-{6-nitro-1,3-benzodioxol-5-yl}-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile is C23H16FN5O7.
What is the molecular weight of 2-amino-1-{4-fluoro-3-nitrophenyl}-4-{6-nitro-1,3-benzodioxol-5-yl}-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile?
The molecular weight of 2-amino-1-{4-fluoro-3-nitrophenyl}-4-{6-nitro-1,3-benzodioxol-5-yl}-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile is 493.10 g/mol.
Where can I buy 2-amino-1-{4-fluoro-3-nitrophenyl}-4-{6-nitro-1,3-benzodioxol-5-yl}-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile?
You can request a quote for 2-amino-1-{4-fluoro-3-nitrophenyl}-4-{6-nitro-1,3-benzodioxol-5-yl}-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-amino-1-{4-fluoro-3-nitrophenyl}-4-{6-nitro-1,3-benzodioxol-5-yl}-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-amino-1-{4-fluoro-3-nitrophenyl}-4-{6-nitro-1,3-benzodioxol-5-yl}-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.