14-[2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-18-fluoro-11-(methoxymethyl)-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione

C30H42FN3O5 — CID 10119794

About 14-[2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-18-fluoro-11-(methoxymethyl)-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione

14-[2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-18-fluoro-11-(methoxymethyl)-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione (PubChem CID 10119794) has the molecular formula C30H42FN3O5 and a molecular weight of 543.68 g/mol. Its IUPAC name is 14-[2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-18-fluoro-11-(methoxymethyl)-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione.

Molecular Properties

• Compound Name: 14-[2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-18-fluoro-11-(methoxymethyl)-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione
• PubChem CID: 10119794
• Molecular Formula: C30H42FN3O5
• Molecular Weight: 543.68 g/mol
• Exact Mass: 543.31
• IUPAC Name: 14-[2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-18-fluoro-11-(methoxymethyl)-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione
• SMILES: CCc1cccc(CNCC(O)C2Cc3cc(F)cc(c3)OCCCCNC(=O)CCC(COC)C(=O)N2)c1
• InChI: InChI=1S/C30H42FN3O5/c1-3-21-7-6-8-22(13-21)18-32-19-28(35)27-16-23-14-25(31)17-26(15-23)39-12-5-4-11-33-29(36)10-9-24(20-38-2)30(37)34-27/h6-8,13-15,17,24,27-28,32,35H,3-5,9-12,16,18-20H2,1-2H3,(H,33,36)(H,34,37)
• InChIKey: GJQIRWVSKCYYRK-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 108.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.68
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 14-[2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-18-fluoro-11-(methoxymethyl)-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione?

The IUPAC name of 14-[2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-18-fluoro-11-(methoxymethyl)-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione (CID 10119794) is 14-[2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-18-fluoro-11-(methoxymethyl)-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione.

What is the SMILES notation for 14-[2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-18-fluoro-11-(methoxymethyl)-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione?

The canonical SMILES for 14-[2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-18-fluoro-11-(methoxymethyl)-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione is CCc1cccc(CNCC(O)C2Cc3cc(F)cc(c3)OCCCCNC(=O)CCC(COC)C(=O)N2)c1.

What is the InChIKey of 14-[2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-18-fluoro-11-(methoxymethyl)-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione?

The InChIKey is GJQIRWVSKCYYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42FN3O5/c1-3-21-7-6-8-22(13-21)18-32-19-28(35)27-16-23-14-25(31)17-26(15-23)39-12-5-4-11-33-29(36)10-9-24(20-38-2)30(37)34-27/h6-8,13-15,17,24,27-28,32,35H,3-5,9-12,16,18-20H2,1-2H3,(H,33,36)(H,34,37).

What are the key properties of 14-[2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-18-fluoro-11-(methoxymethyl)-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione?

14-[2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-18-fluoro-11-(methoxymethyl)-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione has a molecular weight of 543.68 g/mol, XLogP of 2.90, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-18-fluoro-11-(methoxymethyl)-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione is sourced from PubChem (CID 10119794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).