2-[(14Z,16S,17S)-4-benzoyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N,N-diethylacetamide

C30H37N3O4 — CID 125415983

About 2-[(14Z,16S,17S)-4-benzoyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N,N-diethylacetamide

2-[(14Z,16S,17S)-4-benzoyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N,N-diethylacetamide (PubChem CID 125415983) has the molecular formula C30H37N3O4 and a molecular weight of 503.64 g/mol. Its IUPAC name is 2-[(14Z,16S,17S)-4-benzoyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N,N-diethylacetamide.

Molecular Properties

• Compound Name: 2-[(14Z,16S,17S)-4-benzoyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N,N-diethylacetamide
• PubChem CID: 125415983
• Molecular Formula: C30H37N3O4
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.28
• IUPAC Name: 2-[(14Z,16S,17S)-4-benzoyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N,N-diethylacetamide
• SMILES: CCN(CC)C(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(C(=O)c1ccccc1)CC2=O
• InChI: InChI=1S/C30H37N3O4/c1-3-31(4-2)28(34)19-24-16-17-32-20-25(24)14-10-18-37-27-15-9-8-13-26(27)21-33(22-29(32)35)30(36)23-11-6-5-7-12-23/h5-15,24-25H,3-4,16-22H2,1-2H3/b14-10-/t24-,25-/m0/s1
• InChIKey: SFWFDWOSOFODQW-TUMURNGGSA-N
• XLogP: 4.00
• TPSA: 70.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(14Z,16S,17S)-4-benzoyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N,N-diethylacetamide?

The IUPAC name of 2-[(14Z,16S,17S)-4-benzoyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N,N-diethylacetamide (CID 125415983) is 2-[(14Z,16S,17S)-4-benzoyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N,N-diethylacetamide.

What is the SMILES notation for 2-[(14Z,16S,17S)-4-benzoyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N,N-diethylacetamide?

The canonical SMILES for 2-[(14Z,16S,17S)-4-benzoyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N,N-diethylacetamide is CCN(CC)C(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(C(=O)c1ccccc1)CC2=O.

What is the InChIKey of 2-[(14Z,16S,17S)-4-benzoyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N,N-diethylacetamide?

The InChIKey is SFWFDWOSOFODQW-TUMURNGGSA-N. The full InChI is InChI=1S/C30H37N3O4/c1-3-31(4-2)28(34)19-24-16-17-32-20-25(24)14-10-18-37-27-15-9-8-13-26(27)21-33(22-29(32)35)30(36)23-11-6-5-7-12-23/h5-15,24-25H,3-4,16-22H2,1-2H3/b14-10-/t24-,25-/m0/s1.

What are the key properties of 2-[(14Z,16S,17S)-4-benzoyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N,N-diethylacetamide?

2-[(14Z,16S,17S)-4-benzoyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N,N-diethylacetamide has a molecular weight of 503.64 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(14Z,16S,17S)-4-benzoyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N,N-diethylacetamide is sourced from PubChem (CID 125415983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).