ethyl (1S,4R,6R,7Z,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 59554217

IUPACethyl (1S,4R,6R,7Z,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
SMILESCCOC(=O)[C@@]12C[C@@H]1/C=C\CCC(F)(F)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)N2
InChIInChI=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)/b8-6-/t15-,16+,17-,18-,25+/m0/s1
InChIKeyIOOFYIOPLBIZDW-FHBRZTQPSA-N
MW529.58 g/mol
LogP2.05
Rot. Bonds3

About ethyl (1S,4R,6R,7Z,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,6R,7Z,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 59554217) has the molecular formula C25H37F2N3O7 and a molecular weight of 529.58 g/mol. Its IUPAC name is ethyl (1S,4R,6R,7Z,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 Nameethyl (1S,4R,6R,7Z,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 CID59554217
Molecular FormulaC25H37F2N3O7
Molecular Weight529.58 g/mol
Exact Mass529.26
IUPAC Nameethyl (1S,4R,6R,7Z,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
SMILESCCOC(=O)[C@@]12C[C@@H]1/C=C\CCC(F)(F)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)N2
InChIInChI=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)/b8-6-/t15-,16+,17-,18-,25+/m0/s1
InChIKeyIOOFYIOPLBIZDW-FHBRZTQPSA-N
XLogP2.05
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.58
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (1S,4R,6R,7Z,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R,6R,7Z,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,6R,7Z,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 59554217) is ethyl (1S,4R,6R,7Z,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,6R,7Z,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,6R,7Z,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]1/C=C\CCC(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,6R,7Z,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-FHBRZTQPSA-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)/b8-6-/t15-,16+,17-,18-,25+/m0/s1.
What are the key properties of ethyl (1S,4R,6R,7Z,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,6R,7Z,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,6R,7Z,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 59554217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).