1-[4-(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carbonyl)-1,4-diazepan-1-yl]ethanone

C25H32N4O3 — CID 154579256

About 1-[4-(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carbonyl)-1,4-diazepan-1-yl]ethanone

1-[4-(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 154579256) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 1-[4-(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carbonyl)-1,4-diazepan-1-yl]ethanone
• PubChem CID: 154579256
• Molecular Formula: C25H32N4O3
• Molecular Weight: 436.56 g/mol
• Exact Mass: 436.25
• IUPAC Name: 1-[4-(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carbonyl)-1,4-diazepan-1-yl]ethanone
• SMILES: CCOc1nc(-c2ccccc2)nc2c1CCC(C(=O)N1CCCN(C(C)=O)CC1)CC2
• InChI: InChI=1S/C25H32N4O3/c1-3-32-24-21-12-10-20(25(31)29-15-7-14-28(16-17-29)18(2)30)11-13-22(21)26-23(27-24)19-8-5-4-6-9-19/h4-6,8-9,20H,3,7,10-17H2,1-2H3
• InChIKey: XMYFRQLGVAVYCS-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 75.63 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.56
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carbonyl)-1,4-diazepan-1-yl]ethanone?

The IUPAC name of 1-[4-(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 154579256) is 1-[4-(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carbonyl)-1,4-diazepan-1-yl]ethanone.

What is the SMILES notation for 1-[4-(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carbonyl)-1,4-diazepan-1-yl]ethanone?

The canonical SMILES for 1-[4-(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carbonyl)-1,4-diazepan-1-yl]ethanone is CCOc1nc(-c2ccccc2)nc2c1CCC(C(=O)N1CCCN(C(C)=O)CC1)CC2.

What is the InChIKey of 1-[4-(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carbonyl)-1,4-diazepan-1-yl]ethanone?

The InChIKey is XMYFRQLGVAVYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-3-32-24-21-12-10-20(25(31)29-15-7-14-28(16-17-29)18(2)30)11-13-22(21)26-23(27-24)19-8-5-4-6-9-19/h4-6,8-9,20H,3,7,10-17H2,1-2H3.

What are the key properties of 1-[4-(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carbonyl)-1,4-diazepan-1-yl]ethanone?

1-[4-(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 436.56 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 154579256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).