20-ethyl-7-fluoro-20-[hydroxy(morpholin-4-yl)methyl]-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione

C26H26FN3O5 — CID 57318414

About 20-ethyl-7-fluoro-20-[hydroxy(morpholin-4-yl)methyl]-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione

20-ethyl-7-fluoro-20-[hydroxy(morpholin-4-yl)methyl]-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione (PubChem CID 57318414) has the molecular formula C26H26FN3O5 and a molecular weight of 479.51 g/mol. Its IUPAC name is 20-ethyl-7-fluoro-20-[hydroxy(morpholin-4-yl)methyl]-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione.

Molecular Properties

• Compound Name: 20-ethyl-7-fluoro-20-[hydroxy(morpholin-4-yl)methyl]-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione
• PubChem CID: 57318414
• Molecular Formula: C26H26FN3O5
• Molecular Weight: 479.51 g/mol
• Exact Mass: 479.19
• IUPAC Name: 20-ethyl-7-fluoro-20-[hydroxy(morpholin-4-yl)methyl]-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione
• SMILES: CCC1(C(O)N2CCOCC2)CC(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(F)ccc3nc2-1
• InChI: InChI=1S/C26H26FN3O5/c1-2-26(25(33)29-5-7-34-8-6-29)12-22(31)35-14-18-19(26)11-21-23-16(13-30(21)24(18)32)9-15-10-17(27)3-4-20(15)28-23/h3-4,9-11,25,33H,2,5-8,12-14H2,1H3
• InChIKey: RLRAGGUCHKRIKF-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 93.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.51
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 20-ethyl-7-fluoro-20-[hydroxy(morpholin-4-yl)methyl]-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione?

The IUPAC name of 20-ethyl-7-fluoro-20-[hydroxy(morpholin-4-yl)methyl]-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione (CID 57318414) is 20-ethyl-7-fluoro-20-[hydroxy(morpholin-4-yl)methyl]-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione.

What is the SMILES notation for 20-ethyl-7-fluoro-20-[hydroxy(morpholin-4-yl)methyl]-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione?

The canonical SMILES for 20-ethyl-7-fluoro-20-[hydroxy(morpholin-4-yl)methyl]-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione is CCC1(C(O)N2CCOCC2)CC(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(F)ccc3nc2-1.

What is the InChIKey of 20-ethyl-7-fluoro-20-[hydroxy(morpholin-4-yl)methyl]-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione?

The InChIKey is RLRAGGUCHKRIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O5/c1-2-26(25(33)29-5-7-34-8-6-29)12-22(31)35-14-18-19(26)11-21-23-16(13-30(21)24(18)32)9-15-10-17(27)3-4-20(15)28-23/h3-4,9-11,25,33H,2,5-8,12-14H2,1H3.

What are the key properties of 20-ethyl-7-fluoro-20-[hydroxy(morpholin-4-yl)methyl]-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione?

20-ethyl-7-fluoro-20-[hydroxy(morpholin-4-yl)methyl]-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione has a molecular weight of 479.51 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 20-ethyl-7-fluoro-20-[hydroxy(morpholin-4-yl)methyl]-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione is sourced from PubChem (CID 57318414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).