ethyl 6-(4-fluorophenyl)-4-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate

C30H35FN4O5 — CID 42823573

About ethyl 6-(4-fluorophenyl)-4-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate

ethyl 6-(4-fluorophenyl)-4-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42823573) has the molecular formula C30H35FN4O5 and a molecular weight of 550.63 g/mol. Its IUPAC name is ethyl 6-(4-fluorophenyl)-4-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-(4-fluorophenyl)-4-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42823573
• Molecular Formula: C30H35FN4O5
• Molecular Weight: 550.63 g/mol
• Exact Mass: 550.26
• IUPAC Name: ethyl 6-(4-fluorophenyl)-4-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: C=CCN1C(=O)NC(c2ccc(F)cc2)C(C(=O)OCC)=C1CN1CCCN(C(=O)c2cccc(OC)c2)CC1
• InChI: InChI=1S/C30H35FN4O5/c1-4-14-35-25(26(29(37)40-5-2)27(32-30(35)38)21-10-12-23(31)13-11-21)20-33-15-7-16-34(18-17-33)28(36)22-8-6-9-24(19-22)39-3/h4,6,8-13,19,27H,1,5,7,14-18,20H2,2-3H3,(H,32,38)
• InChIKey: PIDKYCWZYAOGBS-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.63
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-fluorophenyl)-4-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 6-(4-fluorophenyl)-4-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (CID 42823573) is ethyl 6-(4-fluorophenyl)-4-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 6-(4-fluorophenyl)-4-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl 6-(4-fluorophenyl)-4-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is C=CCN1C(=O)NC(c2ccc(F)cc2)C(C(=O)OCC)=C1CN1CCCN(C(=O)c2cccc(OC)c2)CC1.

What is the InChIKey of ethyl 6-(4-fluorophenyl)-4-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is PIDKYCWZYAOGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O5/c1-4-14-35-25(26(29(37)40-5-2)27(32-30(35)38)21-10-12-23(31)13-11-21)20-33-15-7-16-34(18-17-33)28(36)22-8-6-9-24(19-22)39-3/h4,6,8-13,19,27H,1,5,7,14-18,20H2,2-3H3,(H,32,38).

What are the key properties of ethyl 6-(4-fluorophenyl)-4-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?

ethyl 6-(4-fluorophenyl)-4-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 550.63 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(4-fluorophenyl)-4-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42823573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).