dimethyl (15R)-17-(1,1-difluoroethyl)-17-hydroxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1,3-dicarboxylate

C23H24F2N2O6 — CID 162555591

IUPACdimethyl (15R)-17-(1,1-difluoroethyl)-17-hydroxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1,3-dicarboxylate
SMILESCOC(=O)n1c2c(c3ccccc31)CCN1C(=O)[C@@H]3CC2(C(=O)OC)C1C(O)(C(C)(F)F)C3
InChIInChI=1S/C23H24F2N2O6/c1-21(24,25)23(31)11-12-10-22(19(29)32-2)16-14(8-9-26(17(12)28)18(22)23)13-6-4-5-7-15(13)27(16)20(30)33-3/h4-7,12,18,31H,8-11H2,1-3H3/t12-,18?,22?,23?/m1/s1
InChIKeySZEUXWCFYFVVQK-SFYZUPJCSA-N
MW462.45 g/mol
LogP2.23
Rot. Bonds2

About dimethyl (15R)-17-(1,1-difluoroethyl)-17-hydroxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1,3-dicarboxylate

dimethyl (15R)-17-(1,1-difluoroethyl)-17-hydroxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1,3-dicarboxylate (PubChem CID 162555591) has the molecular formula C23H24F2N2O6 and a molecular weight of 462.45 g/mol. Its IUPAC name is dimethyl (15R)-17-(1,1-difluoroethyl)-17-hydroxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (15R)-17-(1,1-difluoroethyl)-17-hydroxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1,3-dicarboxylate
PubChem CID162555591
Molecular FormulaC23H24F2N2O6
Molecular Weight462.45 g/mol
Exact Mass462.16
IUPAC Namedimethyl (15R)-17-(1,1-difluoroethyl)-17-hydroxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1,3-dicarboxylate
SMILESCOC(=O)n1c2c(c3ccccc31)CCN1C(=O)[C@@H]3CC2(C(=O)OC)C1C(O)(C(C)(F)F)C3
InChIInChI=1S/C23H24F2N2O6/c1-21(24,25)23(31)11-12-10-22(19(29)32-2)16-14(8-9-26(17(12)28)18(22)23)13-6-4-5-7-15(13)27(16)20(30)33-3/h4-7,12,18,31H,8-11H2,1-3H3/t12-,18?,22?,23?/m1/s1
InChIKeySZEUXWCFYFVVQK-SFYZUPJCSA-N
XLogP2.23
TPSA98.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze dimethyl (15R)-17-(1,1-difluoroethyl)-17-hydroxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (15R)-17-(1,1-difluoroethyl)-17-hydroxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1,3-dicarboxylate?
The IUPAC name of dimethyl (15R)-17-(1,1-difluoroethyl)-17-hydroxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1,3-dicarboxylate (CID 162555591) is dimethyl (15R)-17-(1,1-difluoroethyl)-17-hydroxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl (15R)-17-(1,1-difluoroethyl)-17-hydroxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1,3-dicarboxylate?
The canonical SMILES for dimethyl (15R)-17-(1,1-difluoroethyl)-17-hydroxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1,3-dicarboxylate is COC(=O)n1c2c(c3ccccc31)CCN1C(=O)[C@@H]3CC2(C(=O)OC)C1C(O)(C(C)(F)F)C3.
What is the InChIKey of dimethyl (15R)-17-(1,1-difluoroethyl)-17-hydroxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1,3-dicarboxylate?
The InChIKey is SZEUXWCFYFVVQK-SFYZUPJCSA-N. The full InChI is InChI=1S/C23H24F2N2O6/c1-21(24,25)23(31)11-12-10-22(19(29)32-2)16-14(8-9-26(17(12)28)18(22)23)13-6-4-5-7-15(13)27(16)20(30)33-3/h4-7,12,18,31H,8-11H2,1-3H3/t12-,18?,22?,23?/m1/s1.
What are the key properties of dimethyl (15R)-17-(1,1-difluoroethyl)-17-hydroxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1,3-dicarboxylate?
dimethyl (15R)-17-(1,1-difluoroethyl)-17-hydroxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1,3-dicarboxylate has a molecular weight of 462.45 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (15R)-17-(1,1-difluoroethyl)-17-hydroxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1,3-dicarboxylate is sourced from PubChem (CID 162555591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).