(2S,6R)-11-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-(2-morpholin-4-ylacetyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

C28H37N5O6 — CID 155910085

About (2S,6R)-11-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-(2-morpholin-4-ylacetyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

(2S,6R)-11-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-(2-morpholin-4-ylacetyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (PubChem CID 155910085) has the molecular formula C28H37N5O6 and a molecular weight of 539.63 g/mol. Its IUPAC name is (2S,6R)-11-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-(2-morpholin-4-ylacetyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one.

Molecular Properties

• Compound Name: (2S,6R)-11-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-(2-morpholin-4-ylacetyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
• PubChem CID: 155910085
• Molecular Formula: C28H37N5O6
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.27
• IUPAC Name: (2S,6R)-11-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-(2-morpholin-4-ylacetyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
• SMILES: Cc1noc(C)c1C(=O)N1CCCOc2cccc(c2)[C@H]2CN(C(=O)CN3CCOCC3)C[C@@H]2C(=O)NCC1
• InChI: InChI=1S/C28H37N5O6/c1-19-26(20(2)39-30-19)28(36)32-8-4-12-38-22-6-3-5-21(15-22)23-16-33(17-24(23)27(35)29-7-9-32)25(34)18-31-10-13-37-14-11-31/h3,5-6,15,23-24H,4,7-14,16-18H2,1-2H3,(H,29,35)/t23-,24+/m1/s1
• InChIKey: HGOMHGKOVMUYNL-RPWUZVMVSA-N
• XLogP: 1.21
• TPSA: 117.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-11-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-(2-morpholin-4-ylacetyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?

The IUPAC name of (2S,6R)-11-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-(2-morpholin-4-ylacetyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (CID 155910085) is (2S,6R)-11-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-(2-morpholin-4-ylacetyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one.

What is the SMILES notation for (2S,6R)-11-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-(2-morpholin-4-ylacetyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?

The canonical SMILES for (2S,6R)-11-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-(2-morpholin-4-ylacetyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one is Cc1noc(C)c1C(=O)N1CCCOc2cccc(c2)[C@H]2CN(C(=O)CN3CCOCC3)C[C@@H]2C(=O)NCC1.

What is the InChIKey of (2S,6R)-11-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-(2-morpholin-4-ylacetyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?

The InChIKey is HGOMHGKOVMUYNL-RPWUZVMVSA-N. The full InChI is InChI=1S/C28H37N5O6/c1-19-26(20(2)39-30-19)28(36)32-8-4-12-38-22-6-3-5-21(15-22)23-16-33(17-24(23)27(35)29-7-9-32)25(34)18-31-10-13-37-14-11-31/h3,5-6,15,23-24H,4,7-14,16-18H2,1-2H3,(H,29,35)/t23-,24+/m1/s1.

What are the key properties of (2S,6R)-11-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-(2-morpholin-4-ylacetyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?

(2S,6R)-11-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-(2-morpholin-4-ylacetyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one has a molecular weight of 539.63 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R)-11-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-(2-morpholin-4-ylacetyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one is sourced from PubChem (CID 155910085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).