1-[(8R,24Z)-2,2-difluoro-8-methyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,24-octaen-17-yl]cyclopropane-1-carbonitrile

C32H36F2N6O — CID 169313234

IUPAC1-[(8R,24Z)-2,2-difluoro-8-methyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,24-octaen-17-yl]cyclopropane-1-carbonitrile
SMILESC[C@H]1Nc2ncnc3c2cc(C2(C#N)CC2)c(=O)n3CCCC/C=C\CN2CCC(CC2)C(F)(F)c2cccc1c2
InChIInChI=1S/C32H36F2N6O/c1-22-23-8-7-9-25(18-23)32(33,34)24-10-16-39(17-11-24)14-5-3-2-4-6-15-40-29-26(28(38-22)36-21-37-29)19-27(30(40)41)31(20-35)12-13-31/h3,5,7-9,18-19,21-22,24H,2,4,6,10-17H2,1H3,(H,36,37,38)/b5-3-/t22-/m1/s1
InChIKeyHMXNJINTYFVCNT-HLPUOXPYSA-N
MW558.68 g/mol
LogP6.06
Rot. Bonds1

About 1-[(8R,24Z)-2,2-difluoro-8-methyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,24-octaen-17-yl]cyclopropane-1-carbonitrile

1-[(8R,24Z)-2,2-difluoro-8-methyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,24-octaen-17-yl]cyclopropane-1-carbonitrile (PubChem CID 169313234) has the molecular formula C32H36F2N6O and a molecular weight of 558.68 g/mol. Its IUPAC name is 1-[(8R,24Z)-2,2-difluoro-8-methyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,24-octaen-17-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[(8R,24Z)-2,2-difluoro-8-methyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,24-octaen-17-yl]cyclopropane-1-carbonitrile
PubChem CID169313234
Molecular FormulaC32H36F2N6O
Molecular Weight558.68 g/mol
Exact Mass558.29
IUPAC Name1-[(8R,24Z)-2,2-difluoro-8-methyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,24-octaen-17-yl]cyclopropane-1-carbonitrile
SMILESC[C@H]1Nc2ncnc3c2cc(C2(C#N)CC2)c(=O)n3CCCC/C=C\CN2CCC(CC2)C(F)(F)c2cccc1c2
InChIInChI=1S/C32H36F2N6O/c1-22-23-8-7-9-25(18-23)32(33,34)24-10-16-39(17-11-24)14-5-3-2-4-6-15-40-29-26(28(38-22)36-21-37-29)19-27(30(40)41)31(20-35)12-13-31/h3,5,7-9,18-19,21-22,24H,2,4,6,10-17H2,1H3,(H,36,37,38)/b5-3-/t22-/m1/s1
InChIKeyHMXNJINTYFVCNT-HLPUOXPYSA-N
XLogP6.06
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(8R,24Z)-2,2-difluoro-8-methyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,24-octaen-17-yl]cyclopropane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(8R,24Z)-2,2-difluoro-8-methyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,24-octaen-17-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[(8R,24Z)-2,2-difluoro-8-methyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,24-octaen-17-yl]cyclopropane-1-carbonitrile (CID 169313234) is 1-[(8R,24Z)-2,2-difluoro-8-methyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,24-octaen-17-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[(8R,24Z)-2,2-difluoro-8-methyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,24-octaen-17-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[(8R,24Z)-2,2-difluoro-8-methyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,24-octaen-17-yl]cyclopropane-1-carbonitrile is C[C@H]1Nc2ncnc3c2cc(C2(C#N)CC2)c(=O)n3CCCC/C=C\CN2CCC(CC2)C(F)(F)c2cccc1c2.
What is the InChIKey of 1-[(8R,24Z)-2,2-difluoro-8-methyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,24-octaen-17-yl]cyclopropane-1-carbonitrile?
The InChIKey is HMXNJINTYFVCNT-HLPUOXPYSA-N. The full InChI is InChI=1S/C32H36F2N6O/c1-22-23-8-7-9-25(18-23)32(33,34)24-10-16-39(17-11-24)14-5-3-2-4-6-15-40-29-26(28(38-22)36-21-37-29)19-27(30(40)41)31(20-35)12-13-31/h3,5,7-9,18-19,21-22,24H,2,4,6,10-17H2,1H3,(H,36,37,38)/b5-3-/t22-/m1/s1.
What are the key properties of 1-[(8R,24Z)-2,2-difluoro-8-methyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,24-octaen-17-yl]cyclopropane-1-carbonitrile?
1-[(8R,24Z)-2,2-difluoro-8-methyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,24-octaen-17-yl]cyclopropane-1-carbonitrile has a molecular weight of 558.68 g/mol, XLogP of 6.06, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8R,24Z)-2,2-difluoro-8-methyl-18-oxo-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,24-octaen-17-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 169313234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).