[5-ethyl-19,19-difluoro-14-(hydroxymethyl)-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-5-yl] 3-aminopropanoate

C25H21F2N3O8 — CID 10230147

About [5-ethyl-19,19-difluoro-14-(hydroxymethyl)-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-5-yl] 3-aminopropanoate

[5-ethyl-19,19-difluoro-14-(hydroxymethyl)-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-5-yl] 3-aminopropanoate (PubChem CID 10230147) has the molecular formula C25H21F2N3O8 and a molecular weight of 529.45 g/mol. Its IUPAC name is [5-ethyl-19,19-difluoro-14-(hydroxymethyl)-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-5-yl] 3-aminopropanoate.

Molecular Properties

• Compound Name: [5-ethyl-19,19-difluoro-14-(hydroxymethyl)-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-5-yl] 3-aminopropanoate
• PubChem CID: 10230147
• Molecular Formula: C25H21F2N3O8
• Molecular Weight: 529.45 g/mol
• Exact Mass: 529.13
• IUPAC Name: [5-ethyl-19,19-difluoro-14-(hydroxymethyl)-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-5-yl] 3-aminopropanoate
• SMILES: CCC1(OC(=O)CCN)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CO)OC(F)(F)O3
• InChI: InChI=1S/C25H21F2N3O8/c1-2-24(38-20(32)3-4-28)15-6-17-21-12(8-30(17)22(33)14(15)10-35-23(24)34)13(9-31)11-5-18-19(7-16(11)29-21)37-25(26,27)36-18/h5-7,31H,2-4,8-10,28H2,1H3
• InChIKey: BZBLPEZSMRVLKA-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 152.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.45
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [5-ethyl-19,19-difluoro-14-(hydroxymethyl)-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-5-yl] 3-aminopropanoate?

The IUPAC name of [5-ethyl-19,19-difluoro-14-(hydroxymethyl)-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-5-yl] 3-aminopropanoate (CID 10230147) is [5-ethyl-19,19-difluoro-14-(hydroxymethyl)-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-5-yl] 3-aminopropanoate.

What is the SMILES notation for [5-ethyl-19,19-difluoro-14-(hydroxymethyl)-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-5-yl] 3-aminopropanoate?

The canonical SMILES for [5-ethyl-19,19-difluoro-14-(hydroxymethyl)-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-5-yl] 3-aminopropanoate is CCC1(OC(=O)CCN)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CO)OC(F)(F)O3.

What is the InChIKey of [5-ethyl-19,19-difluoro-14-(hydroxymethyl)-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-5-yl] 3-aminopropanoate?

The InChIKey is BZBLPEZSMRVLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O8/c1-2-24(38-20(32)3-4-28)15-6-17-21-12(8-30(17)22(33)14(15)10-35-23(24)34)13(9-31)11-5-18-19(7-16(11)29-21)37-25(26,27)36-18/h5-7,31H,2-4,8-10,28H2,1H3.

What are the key properties of [5-ethyl-19,19-difluoro-14-(hydroxymethyl)-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-5-yl] 3-aminopropanoate?

[5-ethyl-19,19-difluoro-14-(hydroxymethyl)-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-5-yl] 3-aminopropanoate has a molecular weight of 529.45 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-ethyl-19,19-difluoro-14-(hydroxymethyl)-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-5-yl] 3-aminopropanoate is sourced from PubChem (CID 10230147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).