1-[(8R,22Z)-2,2-difluoro-8,26-dimethyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,22-octaen-17-yl]cyclopropane-1-carbonitrile

C33H38F2N6O — CID 169313451

IUPAC1-[(8R,22Z)-2,2-difluoro-8,26-dimethyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,22-octaen-17-yl]cyclopropane-1-carbonitrile
SMILESCC1CC/C=C\CCn2c(=O)c(C3(C#N)CC3)cc3c(ncnc32)N[C@H](C)c2cccc(c2)C(F)(F)C2CCN1CC2
InChIInChI=1S/C33H38F2N6O/c1-22-8-5-3-4-6-15-41-30-27(19-28(31(41)42)32(20-36)13-14-32)29(37-21-38-30)39-23(2)24-9-7-10-26(18-24)33(34,35)25-11-16-40(22)17-12-25/h3-4,7,9-10,18-19,21-23,25H,5-6,8,11-17H2,1-2H3,(H,37,38,39)/b4-3-/t22?,23-/m1/s1
InChIKeyWBDTXQCZLPDUAJ-DITNNGEISA-N
MW572.70 g/mol
LogP6.45
Rot. Bonds1

About 1-[(8R,22Z)-2,2-difluoro-8,26-dimethyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,22-octaen-17-yl]cyclopropane-1-carbonitrile

1-[(8R,22Z)-2,2-difluoro-8,26-dimethyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,22-octaen-17-yl]cyclopropane-1-carbonitrile (PubChem CID 169313451) has the molecular formula C33H38F2N6O and a molecular weight of 572.70 g/mol. Its IUPAC name is 1-[(8R,22Z)-2,2-difluoro-8,26-dimethyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,22-octaen-17-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[(8R,22Z)-2,2-difluoro-8,26-dimethyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,22-octaen-17-yl]cyclopropane-1-carbonitrile
PubChem CID169313451
Molecular FormulaC33H38F2N6O
Molecular Weight572.70 g/mol
Exact Mass572.31
IUPAC Name1-[(8R,22Z)-2,2-difluoro-8,26-dimethyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,22-octaen-17-yl]cyclopropane-1-carbonitrile
SMILESCC1CC/C=C\CCn2c(=O)c(C3(C#N)CC3)cc3c(ncnc32)N[C@H](C)c2cccc(c2)C(F)(F)C2CCN1CC2
InChIInChI=1S/C33H38F2N6O/c1-22-8-5-3-4-6-15-41-30-27(19-28(31(41)42)32(20-36)13-14-32)29(37-21-38-30)39-23(2)24-9-7-10-26(18-24)33(34,35)25-11-16-40(22)17-12-25/h3-4,7,9-10,18-19,21-23,25H,5-6,8,11-17H2,1-2H3,(H,37,38,39)/b4-3-/t22?,23-/m1/s1
InChIKeyWBDTXQCZLPDUAJ-DITNNGEISA-N
XLogP6.45
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.70
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(8R,22Z)-2,2-difluoro-8,26-dimethyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,22-octaen-17-yl]cyclopropane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(8R,22Z)-2,2-difluoro-8,26-dimethyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,22-octaen-17-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[(8R,22Z)-2,2-difluoro-8,26-dimethyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,22-octaen-17-yl]cyclopropane-1-carbonitrile (CID 169313451) is 1-[(8R,22Z)-2,2-difluoro-8,26-dimethyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,22-octaen-17-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[(8R,22Z)-2,2-difluoro-8,26-dimethyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,22-octaen-17-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[(8R,22Z)-2,2-difluoro-8,26-dimethyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,22-octaen-17-yl]cyclopropane-1-carbonitrile is CC1CC/C=C\CCn2c(=O)c(C3(C#N)CC3)cc3c(ncnc32)N[C@H](C)c2cccc(c2)C(F)(F)C2CCN1CC2.
What is the InChIKey of 1-[(8R,22Z)-2,2-difluoro-8,26-dimethyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,22-octaen-17-yl]cyclopropane-1-carbonitrile?
The InChIKey is WBDTXQCZLPDUAJ-DITNNGEISA-N. The full InChI is InChI=1S/C33H38F2N6O/c1-22-8-5-3-4-6-15-41-30-27(19-28(31(41)42)32(20-36)13-14-32)29(37-21-38-30)39-23(2)24-9-7-10-26(18-24)33(34,35)25-11-16-40(22)17-12-25/h3-4,7,9-10,18-19,21-23,25H,5-6,8,11-17H2,1-2H3,(H,37,38,39)/b4-3-/t22?,23-/m1/s1.
What are the key properties of 1-[(8R,22Z)-2,2-difluoro-8,26-dimethyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,22-octaen-17-yl]cyclopropane-1-carbonitrile?
1-[(8R,22Z)-2,2-difluoro-8,26-dimethyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,22-octaen-17-yl]cyclopropane-1-carbonitrile has a molecular weight of 572.70 g/mol, XLogP of 6.45, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8R,22Z)-2,2-difluoro-8,26-dimethyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,22-octaen-17-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 169313451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).