benzyl N-[1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propan-2-yl]carbamate

C22H25N3O4 — CID 3713871

About benzyl N-[1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propan-2-yl]carbamate

benzyl N-[1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propan-2-yl]carbamate (PubChem CID 3713871) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is benzyl N-[1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propan-2-yl]carbamate
• PubChem CID: 3713871
• Molecular Formula: C22H25N3O4
• Molecular Weight: 395.46 g/mol
• Exact Mass: 395.18
• IUPAC Name: benzyl N-[1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propan-2-yl]carbamate
• SMILES: CC(NC(=O)OCc1ccccc1)C(=O)N1CC2CC(C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C22H25N3O4/c1-15(23-22(28)29-14-16-6-3-2-4-7-16)21(27)24-11-17-10-18(13-24)19-8-5-9-20(26)25(19)12-17/h2-9,15,17-18H,10-14H2,1H3,(H,23,28)
• InChIKey: ZFLNFXOETMRRDT-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.46
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propan-2-yl]carbamate?

The IUPAC name of benzyl N-[1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propan-2-yl]carbamate (CID 3713871) is benzyl N-[1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propan-2-yl]carbamate?

The canonical SMILES for benzyl N-[1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propan-2-yl]carbamate is CC(NC(=O)OCc1ccccc1)C(=O)N1CC2CC(C1)c1cccc(=O)n1C2.

What is the InChIKey of benzyl N-[1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propan-2-yl]carbamate?

The InChIKey is ZFLNFXOETMRRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-15(23-22(28)29-14-16-6-3-2-4-7-16)21(27)24-11-17-10-18(13-24)19-8-5-9-20(26)25(19)12-17/h2-9,15,17-18H,10-14H2,1H3,(H,23,28).

What are the key properties of benzyl N-[1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propan-2-yl]carbamate?

benzyl N-[1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propan-2-yl]carbamate has a molecular weight of 395.46 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propan-2-yl]carbamate is sourced from PubChem (CID 3713871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).