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

C23H31N3O3 — CID 110073024

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

15-(3-hydroxypropyl)-11-(pyridin-2-ylmethyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one (PubChem CID 110073024) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 15-(3-hydroxypropyl)-11-(pyridin-2-ylmethyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one.

Molecular Properties

• Compound Name: 15-(3-hydroxypropyl)-11-(pyridin-2-ylmethyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one
• PubChem CID: 110073024
• Molecular Formula: C23H31N3O3
• Molecular Weight: 397.52 g/mol
• Exact Mass: 397.24
• IUPAC Name: 15-(3-hydroxypropyl)-11-(pyridin-2-ylmethyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one
• SMILES: O=C1CN(Cc2ccccn2)Cc2cc(CCCO)ccc2OCCCCCN1
• InChI: InChI=1S/C23H31N3O3/c27-13-6-7-19-9-10-22-20(15-19)16-26(17-21-8-2-4-11-24-21)18-23(28)25-12-3-1-5-14-29-22/h2,4,8-11,15,27H,1,3,5-7,12-14,16-18H2,(H,25,28)
• InChIKey: VHAGLTYFPWCEGH-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.52
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 15-(3-hydroxypropyl)-11-(pyridin-2-ylmethyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one (CID 110073024) is 15-(3-hydroxypropyl)-11-(pyridin-2-ylmethyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one.

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

The canonical SMILES for 15-(3-hydroxypropyl)-11-(pyridin-2-ylmethyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one is O=C1CN(Cc2ccccn2)Cc2cc(CCCO)ccc2OCCCCCN1.

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

The InChIKey is VHAGLTYFPWCEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c27-13-6-7-19-9-10-22-20(15-19)16-26(17-21-8-2-4-11-24-21)18-23(28)25-12-3-1-5-14-29-22/h2,4,8-11,15,27H,1,3,5-7,12-14,16-18H2,(H,25,28).

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

15-(3-hydroxypropyl)-11-(pyridin-2-ylmethyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one has a molecular weight of 397.52 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(3-hydroxypropyl)-11-(pyridin-2-ylmethyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one is sourced from PubChem (CID 110073024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).