ethyl 2-[(11R)-19-benzyl-9-(hydroxymethyl)-8-oxo-9,19-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(12),2,4,6,13,15,17-heptaen-11-yl]-2,2-difluoroacetate

C29H26F2N2O4 — CID 162420262

IUPACethyl 2-[(11R)-19-benzyl-9-(hydroxymethyl)-8-oxo-9,19-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(12),2,4,6,13,15,17-heptaen-11-yl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)[C@H]1CN(CO)C(=O)c2ccccc2-c2c1c1ccccc1n2Cc1ccccc1
InChIInChI=1S/C29H26F2N2O4/c1-2-37-28(36)29(30,31)23-17-32(18-34)27(35)21-13-7-6-12-20(21)26-25(23)22-14-8-9-15-24(22)33(26)16-19-10-4-3-5-11-19/h3-15,23,34H,2,16-18H2,1H3/t23-/m0/s1
InChIKeyXKTOPOLFZRYEGL-QHCPKHFHSA-N
MW504.53 g/mol
LogP5.04
Rot. Bonds6

About ethyl 2-[(11R)-19-benzyl-9-(hydroxymethyl)-8-oxo-9,19-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(12),2,4,6,13,15,17-heptaen-11-yl]-2,2-difluoroacetate

ethyl 2-[(11R)-19-benzyl-9-(hydroxymethyl)-8-oxo-9,19-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(12),2,4,6,13,15,17-heptaen-11-yl]-2,2-difluoroacetate (PubChem CID 162420262) has the molecular formula C29H26F2N2O4 and a molecular weight of 504.53 g/mol. Its IUPAC name is ethyl 2-[(11R)-19-benzyl-9-(hydroxymethyl)-8-oxo-9,19-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(12),2,4,6,13,15,17-heptaen-11-yl]-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-[(11R)-19-benzyl-9-(hydroxymethyl)-8-oxo-9,19-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(12),2,4,6,13,15,17-heptaen-11-yl]-2,2-difluoroacetate
PubChem CID162420262
Molecular FormulaC29H26F2N2O4
Molecular Weight504.53 g/mol
Exact Mass504.19
IUPAC Nameethyl 2-[(11R)-19-benzyl-9-(hydroxymethyl)-8-oxo-9,19-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(12),2,4,6,13,15,17-heptaen-11-yl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)[C@H]1CN(CO)C(=O)c2ccccc2-c2c1c1ccccc1n2Cc1ccccc1
InChIInChI=1S/C29H26F2N2O4/c1-2-37-28(36)29(30,31)23-17-32(18-34)27(35)21-13-7-6-12-20(21)26-25(23)22-14-8-9-15-24(22)33(26)16-19-10-4-3-5-11-19/h3-15,23,34H,2,16-18H2,1H3/t23-/m0/s1
InChIKeyXKTOPOLFZRYEGL-QHCPKHFHSA-N
XLogP5.04
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.53
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(11R)-19-benzyl-9-(hydroxymethyl)-8-oxo-9,19-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(12),2,4,6,13,15,17-heptaen-11-yl]-2,2-difluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(11R)-19-benzyl-9-(hydroxymethyl)-8-oxo-9,19-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(12),2,4,6,13,15,17-heptaen-11-yl]-2,2-difluoroacetate?
The IUPAC name of ethyl 2-[(11R)-19-benzyl-9-(hydroxymethyl)-8-oxo-9,19-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(12),2,4,6,13,15,17-heptaen-11-yl]-2,2-difluoroacetate (CID 162420262) is ethyl 2-[(11R)-19-benzyl-9-(hydroxymethyl)-8-oxo-9,19-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(12),2,4,6,13,15,17-heptaen-11-yl]-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-[(11R)-19-benzyl-9-(hydroxymethyl)-8-oxo-9,19-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(12),2,4,6,13,15,17-heptaen-11-yl]-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-[(11R)-19-benzyl-9-(hydroxymethyl)-8-oxo-9,19-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(12),2,4,6,13,15,17-heptaen-11-yl]-2,2-difluoroacetate is CCOC(=O)C(F)(F)[C@H]1CN(CO)C(=O)c2ccccc2-c2c1c1ccccc1n2Cc1ccccc1.
What is the InChIKey of ethyl 2-[(11R)-19-benzyl-9-(hydroxymethyl)-8-oxo-9,19-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(12),2,4,6,13,15,17-heptaen-11-yl]-2,2-difluoroacetate?
The InChIKey is XKTOPOLFZRYEGL-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H26F2N2O4/c1-2-37-28(36)29(30,31)23-17-32(18-34)27(35)21-13-7-6-12-20(21)26-25(23)22-14-8-9-15-24(22)33(26)16-19-10-4-3-5-11-19/h3-15,23,34H,2,16-18H2,1H3/t23-/m0/s1.
What are the key properties of ethyl 2-[(11R)-19-benzyl-9-(hydroxymethyl)-8-oxo-9,19-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(12),2,4,6,13,15,17-heptaen-11-yl]-2,2-difluoroacetate?
ethyl 2-[(11R)-19-benzyl-9-(hydroxymethyl)-8-oxo-9,19-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(12),2,4,6,13,15,17-heptaen-11-yl]-2,2-difluoroacetate has a molecular weight of 504.53 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(11R)-19-benzyl-9-(hydroxymethyl)-8-oxo-9,19-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(12),2,4,6,13,15,17-heptaen-11-yl]-2,2-difluoroacetate is sourced from PubChem (CID 162420262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).