ethyl 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H25N3O4 — CID 55829685

About ethyl 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 55829685) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is ethyl 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 55829685
• Molecular Formula: C23H25N3O4
• Molecular Weight: 407.47 g/mol
• Exact Mass: 407.18
• IUPAC Name: ethyl 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCOc3ccccc3C2)NC(=O)NC1c1ccccc1
• InChI: InChI=1S/C23H25N3O4/c1-2-29-22(27)20-18(24-23(28)25-21(20)16-8-4-3-5-9-16)15-26-12-13-30-19-11-7-6-10-17(19)14-26/h3-11,21H,2,12-15H2,1H3,(H2,24,25,28)
• InChIKey: HHBXGXGMFFZVDQ-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.47
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 55829685) is ethyl 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCOc3ccccc3C2)NC(=O)NC1c1ccccc1.

What is the InChIKey of ethyl 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is HHBXGXGMFFZVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-2-29-22(27)20-18(24-23(28)25-21(20)16-8-4-3-5-9-16)15-26-12-13-30-19-11-7-6-10-17(19)14-26/h3-11,21H,2,12-15H2,1H3,(H2,24,25,28).

What are the key properties of ethyl 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 55829685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).