3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-cyclopentylpropanamide

C29H39N3O3 — CID 110070390

About 3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-cyclopentylpropanamide

3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-cyclopentylpropanamide (PubChem CID 110070390) has the molecular formula C29H39N3O3 and a molecular weight of 477.65 g/mol. Its IUPAC name is 3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-cyclopentylpropanamide.

Molecular Properties

• Compound Name: 3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-cyclopentylpropanamide
• PubChem CID: 110070390
• Molecular Formula: C29H39N3O3
• Molecular Weight: 477.65 g/mol
• Exact Mass: 477.30
• IUPAC Name: 3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-cyclopentylpropanamide
• SMILES: O=C1CN(Cc2ccccc2)Cc2cc(CCC(=O)NC3CCCC3)ccc2OCCCCCN1
• InChI: InChI=1S/C29H39N3O3/c33-28(31-26-11-5-6-12-26)16-14-23-13-15-27-25(19-23)21-32(20-24-9-3-1-4-10-24)22-29(34)30-17-7-2-8-18-35-27/h1,3-4,9-10,13,15,19,26H,2,5-8,11-12,14,16-18,20-22H2,(H,30,34)(H,31,33)
• InChIKey: JSZJZSLMDCBUIO-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.65
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-cyclopentylpropanamide (CID 110070390) is 3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-cyclopentylpropanamide.

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

The canonical SMILES for 3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-cyclopentylpropanamide is O=C1CN(Cc2ccccc2)Cc2cc(CCC(=O)NC3CCCC3)ccc2OCCCCCN1.

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

The InChIKey is JSZJZSLMDCBUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O3/c33-28(31-26-11-5-6-12-26)16-14-23-13-15-27-25(19-23)21-32(20-24-9-3-1-4-10-24)22-29(34)30-17-7-2-8-18-35-27/h1,3-4,9-10,13,15,19,26H,2,5-8,11-12,14,16-18,20-22H2,(H,30,34)(H,31,33).

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

3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-cyclopentylpropanamide has a molecular weight of 477.65 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-cyclopentylpropanamide is sourced from PubChem (CID 110070390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).