8-[(E)-2-(5-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-4-[4-(1-iminohexan-3-yl)piperazin-1-yl]-7-methyl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-5,6-dihydro-1H-1,3-diazocin-2-imine

C31H43FN8 — CID 136651497

About 8-[(E)-2-(5-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-4-[4-(1-iminohexan-3-yl)piperazin-1-yl]-7-methyl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-5,6-dihydro-1H-1,3-diazocin-2-imine

8-[(E)-2-(5-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-4-[4-(1-iminohexan-3-yl)piperazin-1-yl]-7-methyl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-5,6-dihydro-1H-1,3-diazocin-2-imine (PubChem CID 136651497) has the molecular formula C31H43FN8 and a molecular weight of 546.74 g/mol. Its IUPAC name is 8-[(E)-2-(5-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-4-[4-(1-iminohexan-3-yl)piperazin-1-yl]-7-methyl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-5,6-dihydro-1H-1,3-diazocin-2-imine.

Molecular Properties

• Compound Name: 8-[(E)-2-(5-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-4-[4-(1-iminohexan-3-yl)piperazin-1-yl]-7-methyl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-5,6-dihydro-1H-1,3-diazocin-2-imine
• PubChem CID: 136651497
• Molecular Formula: C31H43FN8
• Molecular Weight: 546.74 g/mol
• Exact Mass: 546.36
• IUPAC Name: 8-[(E)-2-(5-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-4-[4-(1-iminohexan-3-yl)piperazin-1-yl]-7-methyl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-5,6-dihydro-1H-1,3-diazocin-2-imine
• SMILES: [H]/N=C/CC(CCC)N1CCN(C2=N/C(=N\c3cc(/C=C/C)[nH]n3)NC(/C=C/C3=CC=CC(F)C3)=C(C)CC2)CC1
• InChI: InChI=1S/C31H43FN8/c1-4-7-26-22-29(38-37-26)35-31-34-28(13-12-24-9-6-10-25(32)21-24)23(3)11-14-30(36-31)40-19-17-39(18-20-40)27(8-5-2)15-16-33/h4,6-7,9-10,12-13,16,22,25,27,33H,5,8,11,14-15,17-21H2,1-3H3,(H2,34,35,37,38)/b7-4+,13-12+,28-23?,33-16+,36-30?
• InChIKey: GYVLUYXKQAPMAD-QHKMMMRBSA-N
• XLogP: 6.09
• TPSA: 95.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.74
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-(5-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-4-[4-(1-iminohexan-3-yl)piperazin-1-yl]-7-methyl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-5,6-dihydro-1H-1,3-diazocin-2-imine?

The IUPAC name of 8-[(E)-2-(5-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-4-[4-(1-iminohexan-3-yl)piperazin-1-yl]-7-methyl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-5,6-dihydro-1H-1,3-diazocin-2-imine (CID 136651497) is 8-[(E)-2-(5-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-4-[4-(1-iminohexan-3-yl)piperazin-1-yl]-7-methyl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-5,6-dihydro-1H-1,3-diazocin-2-imine.

What is the SMILES notation for 8-[(E)-2-(5-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-4-[4-(1-iminohexan-3-yl)piperazin-1-yl]-7-methyl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-5,6-dihydro-1H-1,3-diazocin-2-imine?

The canonical SMILES for 8-[(E)-2-(5-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-4-[4-(1-iminohexan-3-yl)piperazin-1-yl]-7-methyl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-5,6-dihydro-1H-1,3-diazocin-2-imine is [H]/N=C/CC(CCC)N1CCN(C2=N/C(=N\c3cc(/C=C/C)[nH]n3)NC(/C=C/C3=CC=CC(F)C3)=C(C)CC2)CC1.

What is the InChIKey of 8-[(E)-2-(5-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-4-[4-(1-iminohexan-3-yl)piperazin-1-yl]-7-methyl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-5,6-dihydro-1H-1,3-diazocin-2-imine?

The InChIKey is GYVLUYXKQAPMAD-QHKMMMRBSA-N. The full InChI is InChI=1S/C31H43FN8/c1-4-7-26-22-29(38-37-26)35-31-34-28(13-12-24-9-6-10-25(32)21-24)23(3)11-14-30(36-31)40-19-17-39(18-20-40)27(8-5-2)15-16-33/h4,6-7,9-10,12-13,16,22,25,27,33H,5,8,11,14-15,17-21H2,1-3H3,(H2,34,35,37,38)/b7-4+,13-12+,28-23?,33-16+,36-30?.

What are the key properties of 8-[(E)-2-(5-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-4-[4-(1-iminohexan-3-yl)piperazin-1-yl]-7-methyl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-5,6-dihydro-1H-1,3-diazocin-2-imine?

8-[(E)-2-(5-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-4-[4-(1-iminohexan-3-yl)piperazin-1-yl]-7-methyl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-5,6-dihydro-1H-1,3-diazocin-2-imine has a molecular weight of 546.74 g/mol, XLogP of 6.09, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(E)-2-(5-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-4-[4-(1-iminohexan-3-yl)piperazin-1-yl]-7-methyl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-5,6-dihydro-1H-1,3-diazocin-2-imine is sourced from PubChem (CID 136651497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).