6-ethyl-7-[2-(3-fluorophenyl)ethenyl]-2-(4-methylpiperazin-1-yl)-N-(2-methyl-4-prop-1-enyl-2,3-dihydropyridin-6-yl)-1,5-dihydro-1,3-diazepin-4-imine

C29H37FN6 — CID 136657326

About 6-ethyl-7-[2-(3-fluorophenyl)ethenyl]-2-(4-methylpiperazin-1-yl)-N-(2-methyl-4-prop-1-enyl-2,3-dihydropyridin-6-yl)-1,5-dihydro-1,3-diazepin-4-imine

6-ethyl-7-[2-(3-fluorophenyl)ethenyl]-2-(4-methylpiperazin-1-yl)-N-(2-methyl-4-prop-1-enyl-2,3-dihydropyridin-6-yl)-1,5-dihydro-1,3-diazepin-4-imine (PubChem CID 136657326) has the molecular formula C29H37FN6 and a molecular weight of 488.66 g/mol. Its IUPAC name is 6-ethyl-7-[2-(3-fluorophenyl)ethenyl]-2-(4-methylpiperazin-1-yl)-N-(2-methyl-4-prop-1-enyl-2,3-dihydropyridin-6-yl)-1,5-dihydro-1,3-diazepin-4-imine.

Molecular Properties

• Compound Name: 6-ethyl-7-[2-(3-fluorophenyl)ethenyl]-2-(4-methylpiperazin-1-yl)-N-(2-methyl-4-prop-1-enyl-2,3-dihydropyridin-6-yl)-1,5-dihydro-1,3-diazepin-4-imine
• PubChem CID: 136657326
• Molecular Formula: C29H37FN6
• Molecular Weight: 488.66 g/mol
• Exact Mass: 488.31
• IUPAC Name: 6-ethyl-7-[2-(3-fluorophenyl)ethenyl]-2-(4-methylpiperazin-1-yl)-N-(2-methyl-4-prop-1-enyl-2,3-dihydropyridin-6-yl)-1,5-dihydro-1,3-diazepin-4-imine
• SMILES: CC=CC1=CC(/N=C2\CC(CC)=C(C=Cc3cccc(F)c3)NC(N3CCN(C)CC3)=N2)=NC(C)C1
• InChI: InChI=1S/C29H37FN6/c1-5-8-23-17-21(3)31-27(19-23)33-28-20-24(6-2)26(12-11-22-9-7-10-25(30)18-22)32-29(34-28)36-15-13-35(4)14-16-36/h5,7-12,18-19,21H,6,13-17,20H2,1-4H3,(H,31,32,33,34)
• InChIKey: RFGBPRJWKVAGKE-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 55.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.66
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
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 6-ethyl-7-[2-(3-fluorophenyl)ethenyl]-2-(4-methylpiperazin-1-yl)-N-(2-methyl-4-prop-1-enyl-2,3-dihydropyridin-6-yl)-1,5-dihydro-1,3-diazepin-4-imine?

The IUPAC name of 6-ethyl-7-[2-(3-fluorophenyl)ethenyl]-2-(4-methylpiperazin-1-yl)-N-(2-methyl-4-prop-1-enyl-2,3-dihydropyridin-6-yl)-1,5-dihydro-1,3-diazepin-4-imine (CID 136657326) is 6-ethyl-7-[2-(3-fluorophenyl)ethenyl]-2-(4-methylpiperazin-1-yl)-N-(2-methyl-4-prop-1-enyl-2,3-dihydropyridin-6-yl)-1,5-dihydro-1,3-diazepin-4-imine.

What is the SMILES notation for 6-ethyl-7-[2-(3-fluorophenyl)ethenyl]-2-(4-methylpiperazin-1-yl)-N-(2-methyl-4-prop-1-enyl-2,3-dihydropyridin-6-yl)-1,5-dihydro-1,3-diazepin-4-imine?

The canonical SMILES for 6-ethyl-7-[2-(3-fluorophenyl)ethenyl]-2-(4-methylpiperazin-1-yl)-N-(2-methyl-4-prop-1-enyl-2,3-dihydropyridin-6-yl)-1,5-dihydro-1,3-diazepin-4-imine is CC=CC1=CC(/N=C2\CC(CC)=C(C=Cc3cccc(F)c3)NC(N3CCN(C)CC3)=N2)=NC(C)C1.

What is the InChIKey of 6-ethyl-7-[2-(3-fluorophenyl)ethenyl]-2-(4-methylpiperazin-1-yl)-N-(2-methyl-4-prop-1-enyl-2,3-dihydropyridin-6-yl)-1,5-dihydro-1,3-diazepin-4-imine?

The InChIKey is RFGBPRJWKVAGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN6/c1-5-8-23-17-21(3)31-27(19-23)33-28-20-24(6-2)26(12-11-22-9-7-10-25(30)18-22)32-29(34-28)36-15-13-35(4)14-16-36/h5,7-12,18-19,21H,6,13-17,20H2,1-4H3,(H,31,32,33,34).

What are the key properties of 6-ethyl-7-[2-(3-fluorophenyl)ethenyl]-2-(4-methylpiperazin-1-yl)-N-(2-methyl-4-prop-1-enyl-2,3-dihydropyridin-6-yl)-1,5-dihydro-1,3-diazepin-4-imine?

6-ethyl-7-[2-(3-fluorophenyl)ethenyl]-2-(4-methylpiperazin-1-yl)-N-(2-methyl-4-prop-1-enyl-2,3-dihydropyridin-6-yl)-1,5-dihydro-1,3-diazepin-4-imine has a molecular weight of 488.66 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethyl-7-[2-(3-fluorophenyl)ethenyl]-2-(4-methylpiperazin-1-yl)-N-(2-methyl-4-prop-1-enyl-2,3-dihydropyridin-6-yl)-1,5-dihydro-1,3-diazepin-4-imine is sourced from PubChem (CID 136657326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).