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

C30H36ClN3O4 — CID 171135677

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

2-[(16S,17S)-4-(4-chlorobenzoyl)-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 171135677) has the molecular formula C30H36ClN3O4 and a molecular weight of 538.09 g/mol. Its IUPAC name is 2-[(16S,17S)-4-(4-chlorobenzoyl)-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-[(16S,17S)-4-(4-chlorobenzoyl)-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: 171135677
• Molecular Formula: C30H36ClN3O4
• Molecular Weight: 538.09 g/mol
• Exact Mass: 537.24
• IUPAC Name: 2-[(16S,17S)-4-(4-chlorobenzoyl)-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]1C=CCOc1ccccc1CN(C(=O)c1ccc(Cl)cc1)CC2=O
• InChI: InChI=1S/C30H36ClN3O4/c1-3-32(4-2)28(35)18-23-15-16-33-19-24(23)9-7-17-38-27-10-6-5-8-25(27)20-34(21-29(33)36)30(37)22-11-13-26(31)14-12-22/h5-14,23-24H,3-4,15-21H2,1-2H3/t23-,24-/m0/s1
• InChIKey: JSBKVWLSAVEQHO-ZEQRLZLVSA-N
• XLogP: 4.65
• TPSA: 70.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.09
LogP ≤ 5	4.65
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-[(16S,17S)-4-(4-chlorobenzoyl)-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-[(16S,17S)-4-(4-chlorobenzoyl)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N,N-diethylacetamide (CID 171135677) is 2-[(16S,17S)-4-(4-chlorobenzoyl)-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-[(16S,17S)-4-(4-chlorobenzoyl)-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-[(16S,17S)-4-(4-chlorobenzoyl)-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]1C=CCOc1ccccc1CN(C(=O)c1ccc(Cl)cc1)CC2=O.

What is the InChIKey of 2-[(16S,17S)-4-(4-chlorobenzoyl)-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 JSBKVWLSAVEQHO-ZEQRLZLVSA-N. The full InChI is InChI=1S/C30H36ClN3O4/c1-3-32(4-2)28(35)18-23-15-16-33-19-24(23)9-7-17-38-27-10-6-5-8-25(27)20-34(21-29(33)36)30(37)22-11-13-26(31)14-12-22/h5-14,23-24H,3-4,15-21H2,1-2H3/t23-,24-/m0/s1.

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

2-[(16S,17S)-4-(4-chlorobenzoyl)-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 538.09 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(16S,17S)-4-(4-chlorobenzoyl)-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 171135677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).