3-[(2S,6R)-7-oxo-4-(2-phenoxyacetyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-triene-12-carbonyl]benzonitrile

C32H32N4O5 — CID 155911519

About 3-[(2S,6R)-7-oxo-4-(2-phenoxyacetyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-triene-12-carbonyl]benzonitrile

3-[(2S,6R)-7-oxo-4-(2-phenoxyacetyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-triene-12-carbonyl]benzonitrile (PubChem CID 155911519) has the molecular formula C32H32N4O5 and a molecular weight of 552.63 g/mol. Its IUPAC name is 3-[(2S,6R)-7-oxo-4-(2-phenoxyacetyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-triene-12-carbonyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[(2S,6R)-7-oxo-4-(2-phenoxyacetyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-triene-12-carbonyl]benzonitrile
• PubChem CID: 155911519
• Molecular Formula: C32H32N4O5
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.24
• IUPAC Name: 3-[(2S,6R)-7-oxo-4-(2-phenoxyacetyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-triene-12-carbonyl]benzonitrile
• SMILES: N#Cc1cccc(C(=O)N2CCCNC(=O)[C@H]3CN(C(=O)COc4ccccc4)C[C@@H]3c3cccc(c3)OCC2)c1
• InChI: InChI=1S/C32H32N4O5/c33-19-23-7-4-9-25(17-23)32(39)35-14-6-13-34-31(38)29-21-36(30(37)22-41-26-10-2-1-3-11-26)20-28(29)24-8-5-12-27(18-24)40-16-15-35/h1-5,7-12,17-18,28-29H,6,13-16,20-22H2,(H,34,38)/t28-,29+/m1/s1
• InChIKey: YVQDUPHTPISCCG-WDYNHAJCSA-N
• XLogP: 3.22
• TPSA: 111.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,6R)-7-oxo-4-(2-phenoxyacetyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-triene-12-carbonyl]benzonitrile?

The IUPAC name of 3-[(2S,6R)-7-oxo-4-(2-phenoxyacetyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-triene-12-carbonyl]benzonitrile (CID 155911519) is 3-[(2S,6R)-7-oxo-4-(2-phenoxyacetyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-triene-12-carbonyl]benzonitrile.

What is the SMILES notation for 3-[(2S,6R)-7-oxo-4-(2-phenoxyacetyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-triene-12-carbonyl]benzonitrile?

The canonical SMILES for 3-[(2S,6R)-7-oxo-4-(2-phenoxyacetyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-triene-12-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2CCCNC(=O)[C@H]3CN(C(=O)COc4ccccc4)C[C@@H]3c3cccc(c3)OCC2)c1.

What is the InChIKey of 3-[(2S,6R)-7-oxo-4-(2-phenoxyacetyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-triene-12-carbonyl]benzonitrile?

The InChIKey is YVQDUPHTPISCCG-WDYNHAJCSA-N. The full InChI is InChI=1S/C32H32N4O5/c33-19-23-7-4-9-25(17-23)32(39)35-14-6-13-34-31(38)29-21-36(30(37)22-41-26-10-2-1-3-11-26)20-28(29)24-8-5-12-27(18-24)40-16-15-35/h1-5,7-12,17-18,28-29H,6,13-16,20-22H2,(H,34,38)/t28-,29+/m1/s1.

What are the key properties of 3-[(2S,6R)-7-oxo-4-(2-phenoxyacetyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-triene-12-carbonyl]benzonitrile?

3-[(2S,6R)-7-oxo-4-(2-phenoxyacetyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-triene-12-carbonyl]benzonitrile has a molecular weight of 552.63 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,6R)-7-oxo-4-(2-phenoxyacetyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-triene-12-carbonyl]benzonitrile is sourced from PubChem (CID 155911519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).