1-[(8R,25Z)-2,2-difluoro-8,12-dimethyl-18-oxo-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16,25-octaen-17-yl]cyclopropane-1-carbonitrile

C34H40F2N6O — CID 169313443

IUPAC1-[(8R,25Z)-2,2-difluoro-8,12-dimethyl-18-oxo-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16,25-octaen-17-yl]cyclopropane-1-carbonitrile
SMILESCc1nc2c3cc(C4(C#N)CC4)c(=O)n(c3n1)CCCCC/C=C\CN1CCC(CC1)C(F)(F)c1cccc(c1)[C@@H](C)N2
InChIInChI=1S/C34H40F2N6O/c1-23-25-10-9-11-27(20-25)34(35,36)26-12-18-41(19-13-26)16-7-5-3-4-6-8-17-42-31-28(30(38-23)39-24(2)40-31)21-29(32(42)43)33(22-37)14-15-33/h5,7,9-11,20-21,23,26H,3-4,6,8,12-19H2,1-2H3,(H,38,39,40)/b7-5-/t23-/m1/s1
InChIKeyZSDXJBGMDOVDTH-BLAQYMCESA-N
MW586.73 g/mol
LogP6.76
Rot. Bonds1

About 1-[(8R,25Z)-2,2-difluoro-8,12-dimethyl-18-oxo-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16,25-octaen-17-yl]cyclopropane-1-carbonitrile

1-[(8R,25Z)-2,2-difluoro-8,12-dimethyl-18-oxo-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16,25-octaen-17-yl]cyclopropane-1-carbonitrile (PubChem CID 169313443) has the molecular formula C34H40F2N6O and a molecular weight of 586.73 g/mol. Its IUPAC name is 1-[(8R,25Z)-2,2-difluoro-8,12-dimethyl-18-oxo-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16,25-octaen-17-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[(8R,25Z)-2,2-difluoro-8,12-dimethyl-18-oxo-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16,25-octaen-17-yl]cyclopropane-1-carbonitrile
PubChem CID169313443
Molecular FormulaC34H40F2N6O
Molecular Weight586.73 g/mol
Exact Mass586.32
IUPAC Name1-[(8R,25Z)-2,2-difluoro-8,12-dimethyl-18-oxo-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16,25-octaen-17-yl]cyclopropane-1-carbonitrile
SMILESCc1nc2c3cc(C4(C#N)CC4)c(=O)n(c3n1)CCCCC/C=C\CN1CCC(CC1)C(F)(F)c1cccc(c1)[C@@H](C)N2
InChIInChI=1S/C34H40F2N6O/c1-23-25-10-9-11-27(20-25)34(35,36)26-12-18-41(19-13-26)16-7-5-3-4-6-8-17-42-31-28(30(38-23)39-24(2)40-31)21-29(32(42)43)33(22-37)14-15-33/h5,7,9-11,20-21,23,26H,3-4,6,8,12-19H2,1-2H3,(H,38,39,40)/b7-5-/t23-/m1/s1
InChIKeyZSDXJBGMDOVDTH-BLAQYMCESA-N
XLogP6.76
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.73
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(8R,25Z)-2,2-difluoro-8,12-dimethyl-18-oxo-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16,25-octaen-17-yl]cyclopropane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(8R,25Z)-2,2-difluoro-8,12-dimethyl-18-oxo-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16,25-octaen-17-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[(8R,25Z)-2,2-difluoro-8,12-dimethyl-18-oxo-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16,25-octaen-17-yl]cyclopropane-1-carbonitrile (CID 169313443) is 1-[(8R,25Z)-2,2-difluoro-8,12-dimethyl-18-oxo-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16,25-octaen-17-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[(8R,25Z)-2,2-difluoro-8,12-dimethyl-18-oxo-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16,25-octaen-17-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[(8R,25Z)-2,2-difluoro-8,12-dimethyl-18-oxo-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16,25-octaen-17-yl]cyclopropane-1-carbonitrile is Cc1nc2c3cc(C4(C#N)CC4)c(=O)n(c3n1)CCCCC/C=C\CN1CCC(CC1)C(F)(F)c1cccc(c1)[C@@H](C)N2.
What is the InChIKey of 1-[(8R,25Z)-2,2-difluoro-8,12-dimethyl-18-oxo-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16,25-octaen-17-yl]cyclopropane-1-carbonitrile?
The InChIKey is ZSDXJBGMDOVDTH-BLAQYMCESA-N. The full InChI is InChI=1S/C34H40F2N6O/c1-23-25-10-9-11-27(20-25)34(35,36)26-12-18-41(19-13-26)16-7-5-3-4-6-8-17-42-31-28(30(38-23)39-24(2)40-31)21-29(32(42)43)33(22-37)14-15-33/h5,7,9-11,20-21,23,26H,3-4,6,8,12-19H2,1-2H3,(H,38,39,40)/b7-5-/t23-/m1/s1.
What are the key properties of 1-[(8R,25Z)-2,2-difluoro-8,12-dimethyl-18-oxo-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16,25-octaen-17-yl]cyclopropane-1-carbonitrile?
1-[(8R,25Z)-2,2-difluoro-8,12-dimethyl-18-oxo-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16,25-octaen-17-yl]cyclopropane-1-carbonitrile has a molecular weight of 586.73 g/mol, XLogP of 6.76, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8R,25Z)-2,2-difluoro-8,12-dimethyl-18-oxo-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16,25-octaen-17-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 169313443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).