ethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-[(4-fluoro-1,3-dihydroisoindol-2-yl)oxymethoxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

C29H39FN4O6 — CID 67569041

About ethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-[(4-fluoro-1,3-dihydroisoindol-2-yl)oxymethoxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

ethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-[(4-fluoro-1,3-dihydroisoindol-2-yl)oxymethoxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (PubChem CID 67569041) has the molecular formula C29H39FN4O6 and a molecular weight of 558.65 g/mol. Its IUPAC name is ethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-[(4-fluoro-1,3-dihydroisoindol-2-yl)oxymethoxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

Molecular Properties

• Compound Name: ethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-[(4-fluoro-1,3-dihydroisoindol-2-yl)oxymethoxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
• PubChem CID: 67569041
• Molecular Formula: C29H39FN4O6
• Molecular Weight: 558.65 g/mol
• Exact Mass: 558.29
• IUPAC Name: ethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-[(4-fluoro-1,3-dihydroisoindol-2-yl)oxymethoxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
• SMILES: CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](N)C(=O)N1C[C@H](OCON3Cc4cccc(F)c4C3)C[C@H]1C(=O)N2
• InChI: InChI=1S/C29H39FN4O6/c1-2-38-28(37)29-14-20(29)10-6-4-3-5-7-12-24(31)27(36)34-16-21(13-25(34)26(35)32-29)39-18-40-33-15-19-9-8-11-23(30)22(19)17-33/h6,8-11,20-21,24-25H,2-5,7,12-18,31H2,1H3,(H,32,35)/b10-6-/t20-,21-,24+,25+,29-/m1/s1
• InChIKey: HOQOWCSNDWADFV-HGVTXPOZSA-N
• XLogP: 2.30
• TPSA: 123.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.65
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-[(4-fluoro-1,3-dihydroisoindol-2-yl)oxymethoxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The IUPAC name of ethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-[(4-fluoro-1,3-dihydroisoindol-2-yl)oxymethoxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (CID 67569041) is ethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-[(4-fluoro-1,3-dihydroisoindol-2-yl)oxymethoxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

What is the SMILES notation for ethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-[(4-fluoro-1,3-dihydroisoindol-2-yl)oxymethoxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The canonical SMILES for ethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-[(4-fluoro-1,3-dihydroisoindol-2-yl)oxymethoxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](N)C(=O)N1C[C@H](OCON3Cc4cccc(F)c4C3)C[C@H]1C(=O)N2.

What is the InChIKey of ethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-[(4-fluoro-1,3-dihydroisoindol-2-yl)oxymethoxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The InChIKey is HOQOWCSNDWADFV-HGVTXPOZSA-N. The full InChI is InChI=1S/C29H39FN4O6/c1-2-38-28(37)29-14-20(29)10-6-4-3-5-7-12-24(31)27(36)34-16-21(13-25(34)26(35)32-29)39-18-40-33-15-19-9-8-11-23(30)22(19)17-33/h6,8-11,20-21,24-25H,2-5,7,12-18,31H2,1H3,(H,32,35)/b10-6-/t20-,21-,24+,25+,29-/m1/s1.

What are the key properties of ethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-[(4-fluoro-1,3-dihydroisoindol-2-yl)oxymethoxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

ethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-[(4-fluoro-1,3-dihydroisoindol-2-yl)oxymethoxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate has a molecular weight of 558.65 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-[(4-fluoro-1,3-dihydroisoindol-2-yl)oxymethoxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is sourced from PubChem (CID 67569041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).