1-[(8R)-2,2-difluoro-8,24-dimethyl-18,23-dioxo-9,11,13,19,24,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile

C32H37F2N7O2 — CID 169313323

IUPAC1-[(8R)-2,2-difluoro-8,24-dimethyl-18,23-dioxo-9,11,13,19,24,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile
SMILESC[C@H]1Nc2ncnc3c2cc(C2(C#N)CC2)c(=O)n3CCCC(=O)N(C)CCN2CCC(CC2)C(F)(F)c2cccc1c2
InChIInChI=1S/C32H37F2N7O2/c1-21-22-5-3-6-24(17-22)32(33,34)23-8-13-40(14-9-23)16-15-39(2)27(42)7-4-12-41-29-25(28(38-21)36-20-37-29)18-26(30(41)43)31(19-35)10-11-31/h3,5-6,17-18,20-21,23H,4,7-16H2,1-2H3,(H,36,37,38)/t21-/m1/s1
InChIKeyWRAMJAWJNDIFBQ-OAQYLSRUSA-N
MW589.69 g/mol
LogP4.58
Rot. Bonds1

About 1-[(8R)-2,2-difluoro-8,24-dimethyl-18,23-dioxo-9,11,13,19,24,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile

1-[(8R)-2,2-difluoro-8,24-dimethyl-18,23-dioxo-9,11,13,19,24,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile (PubChem CID 169313323) has the molecular formula C32H37F2N7O2 and a molecular weight of 589.69 g/mol. Its IUPAC name is 1-[(8R)-2,2-difluoro-8,24-dimethyl-18,23-dioxo-9,11,13,19,24,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[(8R)-2,2-difluoro-8,24-dimethyl-18,23-dioxo-9,11,13,19,24,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile
PubChem CID169313323
Molecular FormulaC32H37F2N7O2
Molecular Weight589.69 g/mol
Exact Mass589.30
IUPAC Name1-[(8R)-2,2-difluoro-8,24-dimethyl-18,23-dioxo-9,11,13,19,24,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile
SMILESC[C@H]1Nc2ncnc3c2cc(C2(C#N)CC2)c(=O)n3CCCC(=O)N(C)CCN2CCC(CC2)C(F)(F)c2cccc1c2
InChIInChI=1S/C32H37F2N7O2/c1-21-22-5-3-6-24(17-22)32(33,34)23-8-13-40(14-9-23)16-15-39(2)27(42)7-4-12-41-29-25(28(38-21)36-20-37-29)18-26(30(41)43)31(19-35)10-11-31/h3,5-6,17-18,20-21,23H,4,7-16H2,1-2H3,(H,36,37,38)/t21-/m1/s1
InChIKeyWRAMJAWJNDIFBQ-OAQYLSRUSA-N
XLogP4.58
TPSA107.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.69
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[(8R)-2,2-difluoro-8,24-dimethyl-18,23-dioxo-9,11,13,19,24,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(8R)-2,2-difluoro-8,24-dimethyl-18,23-dioxo-9,11,13,19,24,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[(8R)-2,2-difluoro-8,24-dimethyl-18,23-dioxo-9,11,13,19,24,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile (CID 169313323) is 1-[(8R)-2,2-difluoro-8,24-dimethyl-18,23-dioxo-9,11,13,19,24,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[(8R)-2,2-difluoro-8,24-dimethyl-18,23-dioxo-9,11,13,19,24,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[(8R)-2,2-difluoro-8,24-dimethyl-18,23-dioxo-9,11,13,19,24,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile is C[C@H]1Nc2ncnc3c2cc(C2(C#N)CC2)c(=O)n3CCCC(=O)N(C)CCN2CCC(CC2)C(F)(F)c2cccc1c2.
What is the InChIKey of 1-[(8R)-2,2-difluoro-8,24-dimethyl-18,23-dioxo-9,11,13,19,24,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile?
The InChIKey is WRAMJAWJNDIFBQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H37F2N7O2/c1-21-22-5-3-6-24(17-22)32(33,34)23-8-13-40(14-9-23)16-15-39(2)27(42)7-4-12-41-29-25(28(38-21)36-20-37-29)18-26(30(41)43)31(19-35)10-11-31/h3,5-6,17-18,20-21,23H,4,7-16H2,1-2H3,(H,36,37,38)/t21-/m1/s1.
What are the key properties of 1-[(8R)-2,2-difluoro-8,24-dimethyl-18,23-dioxo-9,11,13,19,24,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile?
1-[(8R)-2,2-difluoro-8,24-dimethyl-18,23-dioxo-9,11,13,19,24,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile has a molecular weight of 589.69 g/mol, XLogP of 4.58, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8R)-2,2-difluoro-8,24-dimethyl-18,23-dioxo-9,11,13,19,24,27-hexazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-17-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 169313323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).