3-(4-fluorocyclohexa-1,3-dien-1-yl)-2-(4-fluorocyclohexa-2,4-dien-1-yl)-7-[2-(4-methylcyclohexa-1,3-dien-1-yl)ethyl]-1,2,5,6-tetrahydroquinoxaline

C29H32F2N2 — CID 71168163

About 3-(4-fluorocyclohexa-1,3-dien-1-yl)-2-(4-fluorocyclohexa-2,4-dien-1-yl)-7-[2-(4-methylcyclohexa-1,3-dien-1-yl)ethyl]-1,2,5,6-tetrahydroquinoxaline

3-(4-fluorocyclohexa-1,3-dien-1-yl)-2-(4-fluorocyclohexa-2,4-dien-1-yl)-7-[2-(4-methylcyclohexa-1,3-dien-1-yl)ethyl]-1,2,5,6-tetrahydroquinoxaline (PubChem CID 71168163) has the molecular formula C29H32F2N2 and a molecular weight of 446.59 g/mol. Its IUPAC name is 3-(4-fluorocyclohexa-1,3-dien-1-yl)-2-(4-fluorocyclohexa-2,4-dien-1-yl)-7-[2-(4-methylcyclohexa-1,3-dien-1-yl)ethyl]-1,2,5,6-tetrahydroquinoxaline.

Molecular Properties

• Compound Name: 3-(4-fluorocyclohexa-1,3-dien-1-yl)-2-(4-fluorocyclohexa-2,4-dien-1-yl)-7-[2-(4-methylcyclohexa-1,3-dien-1-yl)ethyl]-1,2,5,6-tetrahydroquinoxaline
• PubChem CID: 71168163
• Molecular Formula: C29H32F2N2
• Molecular Weight: 446.59 g/mol
• Exact Mass: 446.25
• IUPAC Name: 3-(4-fluorocyclohexa-1,3-dien-1-yl)-2-(4-fluorocyclohexa-2,4-dien-1-yl)-7-[2-(4-methylcyclohexa-1,3-dien-1-yl)ethyl]-1,2,5,6-tetrahydroquinoxaline
• SMILES: CC1=CC=C(CCC2=CC3=C(CC2)N=C(C2=CC=C(F)CC2)C(C2C=CC(F)=CC2)N3)CC1
• InChI: InChI=1S/C29H32F2N2/c1-19-2-4-20(5-3-19)6-7-21-8-17-26-27(18-21)33-29(23-11-15-25(31)16-12-23)28(32-26)22-9-13-24(30)14-10-22/h2,4,9,11,13,15-16,18,23,29,33H,3,5-8,10,12,14,17H2,1H3
• InChIKey: WMUYAUWHLSRKEV-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 24.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.59
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorocyclohexa-1,3-dien-1-yl)-2-(4-fluorocyclohexa-2,4-dien-1-yl)-7-[2-(4-methylcyclohexa-1,3-dien-1-yl)ethyl]-1,2,5,6-tetrahydroquinoxaline?

The IUPAC name of 3-(4-fluorocyclohexa-1,3-dien-1-yl)-2-(4-fluorocyclohexa-2,4-dien-1-yl)-7-[2-(4-methylcyclohexa-1,3-dien-1-yl)ethyl]-1,2,5,6-tetrahydroquinoxaline (CID 71168163) is 3-(4-fluorocyclohexa-1,3-dien-1-yl)-2-(4-fluorocyclohexa-2,4-dien-1-yl)-7-[2-(4-methylcyclohexa-1,3-dien-1-yl)ethyl]-1,2,5,6-tetrahydroquinoxaline.

What is the SMILES notation for 3-(4-fluorocyclohexa-1,3-dien-1-yl)-2-(4-fluorocyclohexa-2,4-dien-1-yl)-7-[2-(4-methylcyclohexa-1,3-dien-1-yl)ethyl]-1,2,5,6-tetrahydroquinoxaline?

The canonical SMILES for 3-(4-fluorocyclohexa-1,3-dien-1-yl)-2-(4-fluorocyclohexa-2,4-dien-1-yl)-7-[2-(4-methylcyclohexa-1,3-dien-1-yl)ethyl]-1,2,5,6-tetrahydroquinoxaline is CC1=CC=C(CCC2=CC3=C(CC2)N=C(C2=CC=C(F)CC2)C(C2C=CC(F)=CC2)N3)CC1.

What is the InChIKey of 3-(4-fluorocyclohexa-1,3-dien-1-yl)-2-(4-fluorocyclohexa-2,4-dien-1-yl)-7-[2-(4-methylcyclohexa-1,3-dien-1-yl)ethyl]-1,2,5,6-tetrahydroquinoxaline?

The InChIKey is WMUYAUWHLSRKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N2/c1-19-2-4-20(5-3-19)6-7-21-8-17-26-27(18-21)33-29(23-11-15-25(31)16-12-23)28(32-26)22-9-13-24(30)14-10-22/h2,4,9,11,13,15-16,18,23,29,33H,3,5-8,10,12,14,17H2,1H3.

What are the key properties of 3-(4-fluorocyclohexa-1,3-dien-1-yl)-2-(4-fluorocyclohexa-2,4-dien-1-yl)-7-[2-(4-methylcyclohexa-1,3-dien-1-yl)ethyl]-1,2,5,6-tetrahydroquinoxaline?

3-(4-fluorocyclohexa-1,3-dien-1-yl)-2-(4-fluorocyclohexa-2,4-dien-1-yl)-7-[2-(4-methylcyclohexa-1,3-dien-1-yl)ethyl]-1,2,5,6-tetrahydroquinoxaline has a molecular weight of 446.59 g/mol, XLogP of 7.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorocyclohexa-1,3-dien-1-yl)-2-(4-fluorocyclohexa-2,4-dien-1-yl)-7-[2-(4-methylcyclohexa-1,3-dien-1-yl)ethyl]-1,2,5,6-tetrahydroquinoxaline is sourced from PubChem (CID 71168163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).