(Z)-3-ethenyl-6-fluoro-6-methyl-N-[1-[2-(7-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)cyclopropyl]ethenyl]hept-2-en-1-amine

C22H30FN3 — CID 146537363

About (Z)-3-ethenyl-6-fluoro-6-methyl-N-[1-[2-(7-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)cyclopropyl]ethenyl]hept-2-en-1-amine

(Z)-3-ethenyl-6-fluoro-6-methyl-N-[1-[2-(7-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)cyclopropyl]ethenyl]hept-2-en-1-amine (PubChem CID 146537363) has the molecular formula C22H30FN3 and a molecular weight of 355.50 g/mol. Its IUPAC name is (Z)-3-ethenyl-6-fluoro-6-methyl-N-[1-[2-(7-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)cyclopropyl]ethenyl]hept-2-en-1-amine.

Molecular Properties

• Compound Name: (Z)-3-ethenyl-6-fluoro-6-methyl-N-[1-[2-(7-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)cyclopropyl]ethenyl]hept-2-en-1-amine
• PubChem CID: 146537363
• Molecular Formula: C22H30FN3
• Molecular Weight: 355.50 g/mol
• Exact Mass: 355.24
• IUPAC Name: (Z)-3-ethenyl-6-fluoro-6-methyl-N-[1-[2-(7-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)cyclopropyl]ethenyl]hept-2-en-1-amine
• SMILES: C=C/C(=C\CNC(=C)C1CC1c1ccc2c(c1)[nH]n2C)CCC(C)(C)F
• InChI: InChI=1S/C22H30FN3/c1-6-16(9-11-22(3,4)23)10-12-24-15(2)18-14-19(18)17-7-8-21-20(13-17)25-26(21)5/h6-8,10,13,18-19,24-25H,1-2,9,11-12,14H2,3-5H3/b16-10+
• InChIKey: PZFGWSCRNUAOSV-MHWRWJLKSA-N
• XLogP: 5.35
• TPSA: 32.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	355.50
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-ethenyl-6-fluoro-6-methyl-N-[1-[2-(7-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)cyclopropyl]ethenyl]hept-2-en-1-amine?

The IUPAC name of (Z)-3-ethenyl-6-fluoro-6-methyl-N-[1-[2-(7-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)cyclopropyl]ethenyl]hept-2-en-1-amine (CID 146537363) is (Z)-3-ethenyl-6-fluoro-6-methyl-N-[1-[2-(7-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)cyclopropyl]ethenyl]hept-2-en-1-amine.

What is the SMILES notation for (Z)-3-ethenyl-6-fluoro-6-methyl-N-[1-[2-(7-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)cyclopropyl]ethenyl]hept-2-en-1-amine?

The canonical SMILES for (Z)-3-ethenyl-6-fluoro-6-methyl-N-[1-[2-(7-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)cyclopropyl]ethenyl]hept-2-en-1-amine is C=C/C(=C\CNC(=C)C1CC1c1ccc2c(c1)[nH]n2C)CCC(C)(C)F.

What is the InChIKey of (Z)-3-ethenyl-6-fluoro-6-methyl-N-[1-[2-(7-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)cyclopropyl]ethenyl]hept-2-en-1-amine?

The InChIKey is PZFGWSCRNUAOSV-MHWRWJLKSA-N. The full InChI is InChI=1S/C22H30FN3/c1-6-16(9-11-22(3,4)23)10-12-24-15(2)18-14-19(18)17-7-8-21-20(13-17)25-26(21)5/h6-8,10,13,18-19,24-25H,1-2,9,11-12,14H2,3-5H3/b16-10+.

What are the key properties of (Z)-3-ethenyl-6-fluoro-6-methyl-N-[1-[2-(7-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)cyclopropyl]ethenyl]hept-2-en-1-amine?

(Z)-3-ethenyl-6-fluoro-6-methyl-N-[1-[2-(7-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)cyclopropyl]ethenyl]hept-2-en-1-amine has a molecular weight of 355.50 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-ethenyl-6-fluoro-6-methyl-N-[1-[2-(7-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)cyclopropyl]ethenyl]hept-2-en-1-amine is sourced from PubChem (CID 146537363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).