1-[2-[2-[[4-[(E)-2-ethenyl-3-fluoropent-2-enyl]phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-4-ethylidene-1,3-diazinan-2-one

C32H36FN5O — CID 178141490

About 1-[2-[2-[[4-[(E)-2-ethenyl-3-fluoropent-2-enyl]phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-4-ethylidene-1,3-diazinan-2-one

1-[2-[2-[[4-[(E)-2-ethenyl-3-fluoropent-2-enyl]phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-4-ethylidene-1,3-diazinan-2-one (PubChem CID 178141490) has the molecular formula C32H36FN5O and a molecular weight of 525.67 g/mol. Its IUPAC name is 1-[2-[2-[[4-[(E)-2-ethenyl-3-fluoropent-2-enyl]phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-4-ethylidene-1,3-diazinan-2-one.

Molecular Properties

• Compound Name: 1-[2-[2-[[4-[(E)-2-ethenyl-3-fluoropent-2-enyl]phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-4-ethylidene-1,3-diazinan-2-one
• PubChem CID: 178141490
• Molecular Formula: C32H36FN5O
• Molecular Weight: 525.67 g/mol
• Exact Mass: 525.29
• IUPAC Name: 1-[2-[2-[[4-[(E)-2-ethenyl-3-fluoropent-2-enyl]phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-4-ethylidene-1,3-diazinan-2-one
• SMILES: C=C/C(Cc1ccc(CN2Cc3ccc(-c4ncc(N5CCC(=CC)NC5=O)n4C)cc3C2)cc1)=C(/F)CC
• InChI: InChI=1S/C32H36FN5O/c1-5-24(29(33)7-3)16-22-8-10-23(11-9-22)19-37-20-26-13-12-25(17-27(26)21-37)31-34-18-30(36(31)4)38-15-14-28(6-2)35-32(38)39/h5-6,8-13,17-18H,1,7,14-16,19-21H2,2-4H3,(H,35,39)/b28-6?,29-24-
• InChIKey: KUVNBTUDTXBBHB-CKRLTIITSA-N
• XLogP: 6.79
• TPSA: 53.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.67
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[4-[(E)-2-ethenyl-3-fluoropent-2-enyl]phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-4-ethylidene-1,3-diazinan-2-one?

The IUPAC name of 1-[2-[2-[[4-[(E)-2-ethenyl-3-fluoropent-2-enyl]phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-4-ethylidene-1,3-diazinan-2-one (CID 178141490) is 1-[2-[2-[[4-[(E)-2-ethenyl-3-fluoropent-2-enyl]phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-4-ethylidene-1,3-diazinan-2-one.

What is the SMILES notation for 1-[2-[2-[[4-[(E)-2-ethenyl-3-fluoropent-2-enyl]phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-4-ethylidene-1,3-diazinan-2-one?

The canonical SMILES for 1-[2-[2-[[4-[(E)-2-ethenyl-3-fluoropent-2-enyl]phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-4-ethylidene-1,3-diazinan-2-one is C=C/C(Cc1ccc(CN2Cc3ccc(-c4ncc(N5CCC(=CC)NC5=O)n4C)cc3C2)cc1)=C(/F)CC.

What is the InChIKey of 1-[2-[2-[[4-[(E)-2-ethenyl-3-fluoropent-2-enyl]phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-4-ethylidene-1,3-diazinan-2-one?

The InChIKey is KUVNBTUDTXBBHB-CKRLTIITSA-N. The full InChI is InChI=1S/C32H36FN5O/c1-5-24(29(33)7-3)16-22-8-10-23(11-9-22)19-37-20-26-13-12-25(17-27(26)21-37)31-34-18-30(36(31)4)38-15-14-28(6-2)35-32(38)39/h5-6,8-13,17-18H,1,7,14-16,19-21H2,2-4H3,(H,35,39)/b28-6?,29-24-.

What are the key properties of 1-[2-[2-[[4-[(E)-2-ethenyl-3-fluoropent-2-enyl]phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-4-ethylidene-1,3-diazinan-2-one?

1-[2-[2-[[4-[(E)-2-ethenyl-3-fluoropent-2-enyl]phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-4-ethylidene-1,3-diazinan-2-one has a molecular weight of 525.67 g/mol, XLogP of 6.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[[4-[(E)-2-ethenyl-3-fluoropent-2-enyl]phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-4-ethylidene-1,3-diazinan-2-one is sourced from PubChem (CID 178141490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).