ethyl (1S,4R,6S,14S,18R)-11,11-difluoro-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

C25H37F2N3O7 — CID 91206204

About ethyl (1S,4R,6S,14S,18R)-11,11-difluoro-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

ethyl (1S,4R,6S,14S,18R)-11,11-difluoro-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (PubChem CID 91206204) has the molecular formula C25H37F2N3O7 and a molecular weight of 529.58 g/mol. Its IUPAC name is ethyl (1S,4R,6S,14S,18R)-11,11-difluoro-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

Molecular Properties

• Compound Name: ethyl (1S,4R,6S,14S,18R)-11,11-difluoro-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
• PubChem CID: 91206204
• Molecular Formula: C25H37F2N3O7
• Molecular Weight: 529.58 g/mol
• Exact Mass: 529.26
• IUPAC Name: ethyl (1S,4R,6S,14S,18R)-11,11-difluoro-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
• SMILES: CCOC(=O)[C@@]12C[C@H]1C=CCCC(F)(F)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)N2
• InChI: InChI=1S/C25H37F2N3O7/c1-5-36-21(34)25-13-15(25)8-6-7-10-24(26,27)11-9-17(28-22(35)37-23(2,3)4)20(33)30-14-16(31)12-18(30)19(32)29-25/h6,8,15-18,31H,5,7,9-14H2,1-4H3,(H,28,35)(H,29,32)/t15-,16-,17+,18+,25-/m1/s1
• InChIKey: IOOFYIOPLBIZDW-SLFWVYJPSA-N
• XLogP: 2.05
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.58
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R,6S,14S,18R)-11,11-difluoro-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The IUPAC name of ethyl (1S,4R,6S,14S,18R)-11,11-difluoro-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (CID 91206204) is ethyl (1S,4R,6S,14S,18R)-11,11-difluoro-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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,14S,18R)-11,11-difluoro-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The canonical SMILES for ethyl (1S,4R,6S,14S,18R)-11,11-difluoro-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is CCOC(=O)[C@@]12C[C@H]1C=CCCC(F)(F)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)N2.

What is the InChIKey of ethyl (1S,4R,6S,14S,18R)-11,11-difluoro-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The InChIKey is IOOFYIOPLBIZDW-SLFWVYJPSA-N. The full InChI is InChI=1S/C25H37F2N3O7/c1-5-36-21(34)25-13-15(25)8-6-7-10-24(26,27)11-9-17(28-22(35)37-23(2,3)4)20(33)30-14-16(31)12-18(30)19(32)29-25/h6,8,15-18,31H,5,7,9-14H2,1-4H3,(H,28,35)(H,29,32)/t15-,16-,17+,18+,25-/m1/s1.

What are the key properties of ethyl (1S,4R,6S,14S,18R)-11,11-difluoro-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

ethyl (1S,4R,6S,14S,18R)-11,11-difluoro-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate has a molecular weight of 529.58 g/mol, XLogP of 2.05, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S,4R,6S,14S,18R)-11,11-difluoro-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is sourced from PubChem (CID 91206204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).