11-(2-ethylbutyl)-15-(3-hydroxypropyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one

C23H38N2O3 — CID 110073026

About 11-(2-ethylbutyl)-15-(3-hydroxypropyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one

11-(2-ethylbutyl)-15-(3-hydroxypropyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one (PubChem CID 110073026) has the molecular formula C23H38N2O3 and a molecular weight of 390.57 g/mol. Its IUPAC name is 11-(2-ethylbutyl)-15-(3-hydroxypropyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one.

Molecular Properties

• Compound Name: 11-(2-ethylbutyl)-15-(3-hydroxypropyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one
• PubChem CID: 110073026
• Molecular Formula: C23H38N2O3
• Molecular Weight: 390.57 g/mol
• Exact Mass: 390.29
• IUPAC Name: 11-(2-ethylbutyl)-15-(3-hydroxypropyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one
• SMILES: CCC(CC)CN1CC(=O)NCCCCCOc2ccc(CCCO)cc2C1
• InChI: InChI=1S/C23H38N2O3/c1-3-19(4-2)16-25-17-21-15-20(9-8-13-26)10-11-22(21)28-14-7-5-6-12-24-23(27)18-25/h10-11,15,19,26H,3-9,12-14,16-18H2,1-2H3,(H,24,27)
• InChIKey: KACHFQIWZPHQPD-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.57
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 11-(2-ethylbutyl)-15-(3-hydroxypropyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one (CID 110073026) is 11-(2-ethylbutyl)-15-(3-hydroxypropyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one.

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

The canonical SMILES for 11-(2-ethylbutyl)-15-(3-hydroxypropyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one is CCC(CC)CN1CC(=O)NCCCCCOc2ccc(CCCO)cc2C1.

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

The InChIKey is KACHFQIWZPHQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O3/c1-3-19(4-2)16-25-17-21-15-20(9-8-13-26)10-11-22(21)28-14-7-5-6-12-24-23(27)18-25/h10-11,15,19,26H,3-9,12-14,16-18H2,1-2H3,(H,24,27).

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

11-(2-ethylbutyl)-15-(3-hydroxypropyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one has a molecular weight of 390.57 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(2-ethylbutyl)-15-(3-hydroxypropyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one is sourced from PubChem (CID 110073026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).