11-benzyl-15-(3-morpholin-4-yl-3-oxopropyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one

C28H37N3O4 — CID 175657358

About 11-benzyl-15-(3-morpholin-4-yl-3-oxopropyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one

11-benzyl-15-(3-morpholin-4-yl-3-oxopropyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one (PubChem CID 175657358) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is 11-benzyl-15-(3-morpholin-4-yl-3-oxopropyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one.

Molecular Properties

• Compound Name: 11-benzyl-15-(3-morpholin-4-yl-3-oxopropyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one
• PubChem CID: 175657358
• Molecular Formula: C28H37N3O4
• Molecular Weight: 479.62 g/mol
• Exact Mass: 479.28
• IUPAC Name: 11-benzyl-15-(3-morpholin-4-yl-3-oxopropyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one
• SMILES: O=C1CN(Cc2ccccc2)Cc2cc(CCC(=O)N3CCOCC3)ccc2OCCCCCN1
• InChI: InChI=1S/C28H37N3O4/c32-27-22-30(20-24-7-3-1-4-8-24)21-25-19-23(10-12-28(33)31-14-17-34-18-15-31)9-11-26(25)35-16-6-2-5-13-29-27/h1,3-4,7-9,11,19H,2,5-6,10,12-18,20-22H2,(H,29,32)
• InChIKey: AUHXOUKMPVAGFX-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.62
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 11-benzyl-15-(3-morpholin-4-yl-3-oxopropyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one?

The IUPAC name of 11-benzyl-15-(3-morpholin-4-yl-3-oxopropyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one (CID 175657358) is 11-benzyl-15-(3-morpholin-4-yl-3-oxopropyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one.

What is the SMILES notation for 11-benzyl-15-(3-morpholin-4-yl-3-oxopropyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one?

The canonical SMILES for 11-benzyl-15-(3-morpholin-4-yl-3-oxopropyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one is O=C1CN(Cc2ccccc2)Cc2cc(CCC(=O)N3CCOCC3)ccc2OCCCCCN1.

What is the InChIKey of 11-benzyl-15-(3-morpholin-4-yl-3-oxopropyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one?

The InChIKey is AUHXOUKMPVAGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O4/c32-27-22-30(20-24-7-3-1-4-8-24)21-25-19-23(10-12-28(33)31-14-17-34-18-15-31)9-11-26(25)35-16-6-2-5-13-29-27/h1,3-4,7-9,11,19H,2,5-6,10,12-18,20-22H2,(H,29,32).

What are the key properties of 11-benzyl-15-(3-morpholin-4-yl-3-oxopropyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one?

11-benzyl-15-(3-morpholin-4-yl-3-oxopropyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one has a molecular weight of 479.62 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-benzyl-15-(3-morpholin-4-yl-3-oxopropyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one is sourced from PubChem (CID 175657358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).